Boosted Solar Light Absorbance in PdS2/PtS2 Vertical Heterostructures for Ultrathin Photovoltaic DevicesClick to copy article linkArticle link copied!
- Lorenzo BastoneroLorenzo BastoneroU Bremen Excellence Chair “Materials Design and Discovery” and Hybrid Materials Interfaces Group, Bremen Center for Computational Materials Science, University of Bremen, Am Fallturm 1, 28359 Bremen, GermanyDipartimento di Fisica, Università Degli Studi Torino, Via Giuria 1, 10125 Torino, ItalyMore by Lorenzo Bastonero
- Giancarlo CiceroGiancarlo CiceroDipartimento di Scienza Applicata e Tecnologia, Politecnico di Torino, Corso Duca Degli Abruzzi 24, 10129 Torino, ItalyMore by Giancarlo Cicero
- Maurizia PalummoMaurizia PalummoDipartimento di Fisica and INFN, Università di Roma “Tor Vergata”, Via Della Ricerca Scientifica 1, 00133 Roma, ItalyMore by Maurizia Palummo
- Michele Re Fiorentin*Michele Re Fiorentin*Email: [email protected]Center for Sustainable Future Technologies, Istituto Italiano di Tecnologia, Via Livorno 60, 10144 Torino, ItalyMore by Michele Re Fiorentin
Abstract
Transition-metal dichalcogenides (TMDs) represent a class of materials whose archetypes, such as MoS2 and WS2, possess exceptional electronic and optical properties and have been massively exploited in optoelectronic applications. The layered structure allows for their exfoliation to two-dimensional samples with atomic thickness (≲ 1 nm), promising for ultrathin, ultralight devices. In this work, by means of state-of-the-art ab initio many-body perturbation theory techniques, we focus on single-layer PdS2 and PtS2 and propose a novel van der Waals heterostructure with outstanding light absorbance, reaching up to 50% in the visible spectrum and yielding a maximum short-circuit current of 7.2 mA/cm2 under solar irradiation. The computed excitonic landscape predicts a partial charge separation between the two layers and the momentum-forbidden lowest-energy state increases the carrier diffusion length. Our results show that the employment of vertical heterostructures with less conventional TMDs, such as PdS2/PtS2, can greatly boost light absorbance and favor the development of more efficient, atomic-thin photovoltaic devices.
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License Summary*
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1. Introduction

Figure 1
Figure 1. Monolayer PdS2 (a) and PtS2 (b) in the 1T phase. (c) Perspective view of the PdS2/PtS2 heterostructure with marked unit cell and lattice parameter avdW and layer separation d.
2. Methods
2.1. DFT Calculations
2.2. Many-Body Perturbation Theory Calculations
3. Results and Discussion


Figure 2
Figure 2. G0W0 band structures of (a) 1T-PdS2, (b) 1T-PtS2, and (c) PdS2/PtS2 vdWH aligned to the vacuum level. The shaded areas in red, green, and blue mark the excitonic weights of the R, G, and B states, respectively (see Figure 3). The violet ellipse in (c) indicates the indirect exciton D with finite momentum qD.
Figure 3
Figure 3. Absorbance Abs(ω) of (a) 1T-PdS2, (b) 1T-PtS2, and (c) PdS2/PtS2 vdWH. The vertical bars mark the position and relative intensities of the R, G, and B excitons, respectively. In (c), the AM1.5G solar spectrum Φs(ω) is reported in light yellow.
1T-PdS2 | 1T-PtS2 | 1T-PdS2/1T-PtS2 | |||||||
---|---|---|---|---|---|---|---|---|---|
B | G | R | B | G | R | B | G | R | |
Eλ | 1.91 | 1.95 | 2.04 | 2.20 | 2.48 | 2.49 | 1.49 | 1.53 | 2.11 |
Eb | 0.8 | 0.8 | 0.7 | 0.9 | 0.6 | 0.6 | 0.7 | 0.6 | 0.1 |


Figure 4
Figure 4. 1T-PdS2/1T-PtS2 vdWH k-resolved projected density of states superimposed to the DFT band structure. Each state is colored according to the size of the contributions from PdS2 (red) and PtS2 (blue) orbitals.
Figure 5
Figure 5. Side (upper panels) and top (lower panels) views of the square modulus excitonic wave function |Ψλ(rh|re = r′)|2 for states λ = D (a) and λ = G (b). In both (a,b), the electron is marked by the green diamond and kept fixed on PdS2.
4. Conclusions
Supporting Information
The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acsami.1c11245.
G0W0 and BSE convergence tests, details on PdS2 and PtS2 monolayer optical absorbance, and selected wave functions (PDF)
Terms & Conditions
Most electronic Supporting Information files are available without a subscription to ACS Web Editions. Such files may be downloaded by article for research use (if there is a public use license linked to the relevant article, that license may permit other uses). Permission may be obtained from ACS for other uses through requests via the RightsLink permission system: http://pubs.acs.org/page/copyright/permissions.html.
Acknowledgments
We acknowledge CINECA for the availability of high-performance computing resources under the Iscra-B initiative, and the computational facilities and support provided by HPC@POLITO.
References
This article references 58 other publications.
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- 9Li, C.; Cao, Q.; Wang, F.; Xiao, Y.; Li, Y.; Delaunay, J.-J.; Zhu, H. Engineering Graphene and TMDs Based Van Der Waals Heterostructures for Photovoltaic and Photoelectrochemical Solar Energy Conversion. Chem. Soc. Rev. 2018, 47, 4981– 5037, DOI: 10.1039/c8cs00067kGoogle Scholar9https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC1cXptValsLc%253D&md5=96490412c2c6cf9ff436aaaa83a871fcEngineering graphene and TMDs based van der Waals heterostructures for photovoltaic and photoelectrochemical solar energy conversionLi, Changli; Cao, Qi; Wang, Faze; Xiao, Yequan; Li, Yanbo; Delaunay, Jean-Jacques; Zhu, HongweiChemical Society Reviews (2018), 47 (13), 4981-5037CODEN: CSRVBR; ISSN:0306-0012. (Royal Society of Chemistry)Graphene and two-dimensional (2D) transition metal dichalcogenides (TMDs) have attracted significant interest due to their unique properties that cannot be obtained in their bulk counterparts. These atomically thin 2D materials have demonstrated strong light-matter interactions, tunable optical bandgap structures and unique structural and elec. properties, rendering possible the high conversion efficiency of solar energy with a minimal amt. of active absorber material. The isolated 2D monolayer can be stacked into arbitrary van der Waals (vdWs) heterostructures without the need to consider lattice matching. Several combinations of 2D/3D and 2D/2D materials have been assembled to create vdWs heterojunctions for photovoltaic (PV) and photoelectrochem. (PEC) energy conversion. However, the complex, less-constrained, and more environmentally vulnerable interface in a vdWs heterojunction is different from that of a conventional, epitaxially grown heterojunction, engendering new challenges for surface and interface engineering. In this review, the physics of band alignment, the chem. of surface modification and the behavior of photoexcited charge transfer at the interface during PV and PEC processes will be discussed. We will present a survey of the recent progress and challenges of 2D/3D and 2D/2D vdWs heterojunctions, with emphasis on their applicability to PV and PEC devices. Finally, we will discuss emerging issues yet to be explored for 2D materials to achieve high solar energy conversion efficiency and possible strategies to improve their performance.
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- 12Maniyar, A.; Choudhary, S. Visible Region Absorption in TMDs/phosphorene Heterostructures for Use in Solar Energy Conversion Applications. RSC Adv. 2020, 10, 31730– 31739, DOI: 10.1039/d0ra05810fGoogle Scholar12https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BB3cXhs1ygsbbL&md5=9e7ba70cb98588bd7155438025e109faVisible region absorption in TMDs/phosphorene heterostructures for use in solar energy conversion applicationsManiyar, Ashraf; Choudhary, SudhanshuRSC Advances (2020), 10 (53), 31730-31739CODEN: RSCACL; ISSN:2046-2069. (Royal Society of Chemistry)Heterostructures of pristine black phosphorene (P) with transition metal dichalcogenides (TMDs) monolayers of MoS2, MoSe2, MoTe2, WS2, and WSe2 are investigated using d. functional theory based simulations. The results suggest that individual MoS2, MoSe2, MoTe2, WS2, WSe2, and black phosphorene have high absorption in some portions of the visible region (∼390-430 nm) and in the entire UV region. All the heterostructures results into red shift phenomena where absorption peaks are seen to shift to lower energies of the spectrum. The absorption coeff. is seen to increase with the wavelength and appears to be shifted towards the red end of the spectrum. High absorption is also obsd. in the entire visible region (λ ∼ 410 to 780 nm) of the spectrum for all heterostructures. This high absorption in the desired visible range may find many potential applications for the heterostructure, such as in the fabrication of optoelectronic devices and solar cells. The refractive index and dielec. const. of the heterostructure are also calcd. and are found to be in line with trends in dielec. const. Furthermore, it is obsd. that most of the resultant heterostructures have type-II band alignment which is ideal for solar energy conversion and optoelectronic applications.
- 13Latini, S.; Winther, K. T.; Olsen, T.; Thygesen, K. S. Interlayer Excitons and Band Alignment in MoS2/hBN/WSe2 Van Der Waals Heterostructures. Nano Lett. 2017, 17, 938– 945, DOI: 10.1021/acs.nanolett.6b04275Google Scholar13https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC28XitFGgtbzN&md5=92072d47e394c0f1a00a0ace67147ae9Interlayer Excitons and Band Alignment in MoS2/hBN/WSe2 van der Waals HeterostructuresLatini, Simone; Winther, Kirsten T.; Olsen, Thomas; Thygesen, Kristian S.Nano Letters (2017), 17 (2), 938-945CODEN: NALEFD; ISSN:1530-6984. (American Chemical Society)Van der Waals heterostructures (vdWH) are ideal systems for exploring light-matter interactions at the at. scale. In particular, structures with a type-II band alignment can yield detailed insight into carrier-photon conversion processes, which are central to, for example, solar cells and light-emitting diodes. An important first step in describing such processes is to obtain the energies of the interlayer exciton states existing at the interface. Here we present a general first-principles method to compute the electronic quasi-particle (QP) band structure and excitonic binding energies of incommensurate vdWHs. The method combines our quantum electrostatic heterostructure (QEH) model for obtaining the dielec. function with the many-body GW approxn. and a generalized 2D Mott-Wannier exciton model. We calc. the level alignment together with intra- and interlayer exciton binding energies of bilayer MoS2/WSe2 with and without intercalated hBN layers, finding excellent agreement with exptl. photoluminescence spectra. A comparison to d. functional theory calcns. demonstrates the crucial role of self-energy and electron-hole interaction effects.
- 14Jadczak, J.; Kutrowska-Girzycka, J.; Bieniek, M.; Kazimierczuk, T.; Kossacki, P.; Schindler, J. J.; Debus, J.; Watanabe, K.; Taniguchi, T.; Ho, C. H.; Wójs, A.; Hawrylak, P.; Bryja, L. Probing Negatively Charged and Neutral Excitons in MoS2/hBN and hBN/MoS2/hBN Van Der Waals Heterostructures. Nanotechnology 2021, 32, 145717, DOI: 10.1088/1361-6528/abd507Google Scholar14https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BB3MXnt1Ghtb4%253D&md5=11a75d50635698ef4c88b95efb1a2493Probing negatively charged and neutral excitons in MoS2/hBN and hBN/MoS2/hBN van der Waals heterostructuresJadczak, J.; Kutrowska-Girzycka, J.; Bieniek, M.; Kazimierczuk, T.; Kossacki, P.; Schindler, J. J.; Debus, J.; Watanabe, K.; Taniguchi, T.; Ho, C. H.; Wojs, A.; Hawrylak, P.; Bryja, L.Nanotechnology (2021), 32 (14), 145717CODEN: NNOTER; ISSN:1361-6528. (IOP Publishing Ltd.)High-quality van der Waals heterostructures assembled from hBN-encapsulated monolayer transition metal dichalcogenides enable observations of subtle optical and spin-valley properties whose identification was beyond the reach of structures exfoliated directly on std. SiO2/Si substrates. Here, we describe different van der Waals heterostructures based on uncapped single-layer MoS2 stacked onto hBN layers of different thicknesses and hBN-encapsulated monolayers. Depending on the doping level, they reveal the fine structure of excitonic complexes, i.e. neutral and charged excitons. In the emission spectra of a particular MoS2/hBN heterostructure without an hBN cap we resolve two trion peaks, T1 and T2, energetically split by about 10 meV, resembling the pair of singlet and triplet trion peaks (TS and TT) in tungsten-based materials. The existence of these trion features suggests that monolayer MoS2 has a dark excitonic ground state, despite having a 'bright' single-particle arrangement of spin-polarized conduction bands. In addn., we show that the effective excitonic g-factor significantly depends on the electron concn. and reaches the lowest value of -2.47 for hBN-encapsulated structures, which reveals a nearly neutral doping regime. In the uncapped MoS2 structures, the excitonic g-factor varies from -1.15 to -1.39 depending on the thickness of the bottom hBN layer and decreases as a function of rising temp.
- 15Huo, N.; Yang, Y.; Li, J. Optoelectronics Based on 2D TMDs and Heterostructures. J. Semiconduct. 2017, 38, 031002, DOI: 10.1088/1674-4926/38/3/031002Google Scholar15https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC1cXjs1yksb8%253D&md5=9a019b914b2f648de9a99babeb0edcb7Optoelectronics based on 2D TMDs and heterostructuresHuo, Nengjie; Yang, Yujue; Li, JingboJournal of Semiconductors (2017), 38 (3), 031002/1-031002/9CODEN: JSOEB4; ISSN:1674-4926. (IOP Publishing Ltd.)2D materials including graphene and TMDs have proven interesting phys. properties and promising optoelectronic applications. We reviewed the growth, characterization and optoelectronics based on 2D TMDs and their heterostructures, and demonstrated their unique and high quality of performances. For example, we obsd. the large mobility, fast response and high photo-responsivity in MoS2, WS2 and WSe2 phototransistors, as well as the novel performances in vdW heterostructures such as the strong interlayer coupling, am-bipolar and rectifying behavior, and the obvious photovoltaic effect. It is being possible that 2D family materials could play an increasingly important role in the future nano- and opto-electronics, more even than traditional semiconductors such as silicon.
- 16Saha, D.; Varghese, A.; Lodha, S. Atomistic Modeling of Van Der Waals Heterostructures With Group-6 and Group-7 Monolayer Transition Metal Dichalcogenides for Near Infrared/Short-Wave Infrared Photodetection. ACS Appl. Nano Mater. 2020, 3, 820– 829, DOI: 10.1021/acsanm.9b02342Google Scholar16https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC1MXisVeksLfI&md5=288c77c725d33609a7fb9970073e4bbcAtomistic Modeling of van der Waals Heterostructures with Group-6 and Group-7 Monolayer Transition Metal Dichalcogenides for Near Infrared/Short-wave Infrared PhotodetectionSaha, Dipankar; Varghese, Abin; Lodha, SaurabhACS Applied Nano Materials (2020), 3 (1), 820-829CODEN: AANMF6; ISSN:2574-0970. (American Chemical Society)In this work, heterostructures formed with vertical stacking of two-dimensional (2D) layered materials are systematically studied. Considering near IR (NIR)/short-wave-IR (SWIR) photodetection, van der Waals (vdW) heterostructures with various possible combinations of group-6 and group-7 monolayer transition metal dichalcogenides (TMDs) are explored. Single-layer distorted 1T ReS2, being a dynamically stable semiconducting material, is adopted as the group-7 constituent. On the other hand, as group-6 constituents, five different semiconducting monolayer TMDs, viz., MoS2, WS2, MoSe2, WSe2, and MoTe2 have been chosen. A rational selection of group-6 TMDs based on intrinsic properties of individual materials as well as their heterointerfaces with single-layer ReS2 is demonstrated here to obtain type-II vdW heterostructures which can ensure efficient generation, sepn., and collection of charge carriers resulting in significant improvement in photodetection metrics.
- 17Furchi, M. M.; Höller, F.; Dobusch, L.; Polyushkin, D. K.; Schuler, S.; Mueller, T. Device Physics of Van Der Waals Heterojunction Solar Cells. npj 2D Mater. Appl. 2018, 2, 3, DOI: 10.1038/s41699-018-0049-3Google ScholarThere is no corresponding record for this reference.
- 18Li, Y.; Chernikov, A.; Zhang, X.; Rigosi, A.; Hill, H. M.; van der Zande, A. M.; Chenet, D. A.; Shih, E.-M.; Hone, J.; Heinz, T. F. Measurement of the optical dielectric function of monolayer transition-metal dichalcogenides:MoS2,MoSe2,WS2, andWSe2. Phys. Rev. B: Condens. Matter Mater. Phys. 2014, 90, 205422, DOI: 10.1103/physrevb.90.205422Google Scholar18https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC2MXisVagu7c%253D&md5=2186b3bb163b48de841e67bff65b847cMeasurement of the optical dielectric function of monolayer transition-metal dichalcogenides: MoS2, MoSe2, WS2, and WSe2Li, Yilei; Chernikov, Alexey; Zhang, Xian; Rigosi, Albert; Hill, Heather M.; van der Zande, Arend M.; Chenet, Daniel A.; Shih, En-Min; Hone, James; Heinz, Tony F.Physical Review B: Condensed Matter and Materials Physics (2014), 90 (20), 205422/1-205422/6, 6 pp.CODEN: PRBMDO; ISSN:1098-0121. (American Physical Society)We report a detn. of the complex in-plane dielec. function of monolayers of four transition-metal dichalcogenides: MoS2, MoSe2, WS2, and WSe2, for photon energies from 1.5 to 3 eV. The results were obtained from reflection spectra using a Kramers-Kronig constrained variational anal. From the dielec. functions, we obtain the abs. absorbance of the monolayers. We also provide a comparison of the dielec. function for the monolayers with the corresponding bulk materials.
- 19Wurstbauer, U.; Miller, B.; Parzinger, E.; Holleitner, A. W. Light-matter interaction in transition metal dichalcogenides and their heterostructures. J. Phys. D: Appl. Phys. 2017, 50, 173001, DOI: 10.1088/1361-6463/aa5f81Google Scholar19https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC2sXhtV2ns7rF&md5=5272b491008dc0c34e5d19ecb60a717aLight-matter interaction in transition metal dichalcogenides and their heterostructuresWurstbauer, Ursula; Miller, Bastian; Parzinger, Eric; Holleitner, Alexander W.Journal of Physics D: Applied Physics (2017), 50 (17), 173001/1-173001/19CODEN: JPAPBE; ISSN:0022-3727. (IOP Publishing Ltd.)The investigation of two-dimensional (2D) van der Waals materials is a vibrant, fast-moving and still growing interdisciplinary area of research. These materials are truly 2D crystals with strong covalent in-plane bonds and weak van der Waals interaction between the layers, and have a variety of different electronic, optical and mech. properties. Transition metal dichalcogenides are a very prominent class of 2D materials, particularly the semiconducting subclass. Their properties include bandgaps in the near-IR to the visible range, decent charge carrier mobility together with high (photo-) catalytic and mech. stability, and exotic many-body phenomena. These characteristics make the materials highly attractive for both fundamental research as well as innovative device applications. Furthermore, the materials exhibit a strong light-matter interaction, providing a high sunlight absorbance of up to 15% in the monolayer limit, strong scattering cross section in Raman expts., and access to excitonic phenomena in van der Waals heterostructures. This review focuses on the light-matter interaction in MoS2, WS2, MoSe2 and WSe2, which is dictated by the materials' complex dielec. functions, and on the multiplicity of studying the first-order phonon modes by Raman spectroscopy to gain access to several material properties such as doping, strain, defects and temp. 2D materials provide an interesting platform for stacking them into van der Waals heterostructures without the limitation of lattice mismatch, resulting in novel devices for applications but also to enable the study of exotic many-body interaction phenomena such as interlayer excitons. Future perspectives of semiconducting transition metal dichalcogenides and their heterostructures for applications in optoelectronic devices will be examd., and routes to study emergent fundamental problems and many-body quantum phenomena under excitations with photons will be discussed.
- 20Bernardi, M.; Palummo, M.; Grossman, J. C. Extraordinary Sunlight Absorption and One Nanometer Thick Photovoltaics Using Two-Dimensional Monolayer Materials. Nano Lett. 2013, 13, 3664– 3670, DOI: 10.1021/nl401544yGoogle Scholar20https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC3sXptFeit78%253D&md5=d1aedce5a44b1ffa5b3c15e306cbfad0Extraordinary sunlight absorption and one nanometer thick photovoltaics using two-dimensional monolayer materialsBernardi, Marco; Palummo, Maurizia; Grossman, Jeffrey C.Nano Letters (2013), 13 (8), 3664-3670CODEN: NALEFD; ISSN:1530-6984. (American Chemical Society)Graphene and monolayer transition metal dichalcogenides (TMDs) are promising materials for next-generation ultrathin optoelectronic devices. Although visually transparent, graphene is an excellent sunlight absorber, achieving 2.3% visible light absorbance in just 3.3 Å thickness. TMD monolayers also hold potential as sunlight absorbers, and may enable ultrathin photovoltaic (PV) devices due to their semiconducting character. In this work, we show that the three TMD monolayers MoS2, MoSe2, and WS2 can absorb up to 5-10% incident sunlight in a thickness of less than 1 nm, thus achieving 1 order of magnitude higher sunlight absorption than GaAs and Si. We further study PV devices based on just two stacked monolayers: (1) a Schottky barrier solar cell between MoS2 and graphene and (2) an excitonic solar cell based on a MoS2/WS2 bilayer. We demonstrate that such 1 nm thick active layers can attain power conversion efficiencies of up to ∼1%, corresponding to approx. 1-3 orders of magnitude higher power densities than the best existing ultrathin solar cells. Our work shows that two-dimensional monolayer materials hold yet untapped potential for solar energy absorption and conversion at the nanoscale.
- 21Flöry, N.; Jain, A.; Bharadwaj, P.; Parzefall, M.; Taniguchi, T.; Watanabe, K.; Novotny, L. A WSe2/MoSe2 Heterostructure Photovoltaic Device. Appl. Phys. Lett. 2015, 107, 123106, DOI: 10.1063/1.4931621Google Scholar21https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC2MXhsFGlurfP&md5=0dac8b619c115354367bcd1d511057d9A WSe2/MoSe2 heterostructure photovoltaic deviceFlory, Nikolaus; Jain, Achint; Bharadwaj, Palash; Parzefall, Markus; Taniguchi, Takashi; Watanabe, Kenji; Novotny, LukasApplied Physics Letters (2015), 107 (12), 123106/1-123106/4CODEN: APPLAB; ISSN:0003-6951. (American Institute of Physics)The authors report on the photovoltaic effect in a WSe2/MoSe2 heterojunction, demonstrating gate tunable current rectification with on/off ratios of over 104. Spatially resolved photocurrent maps show the photovoltaic effect to originate from the entire overlap region. Compared to WSe2/MoS2 heterostructures, the devices perform better at long wavelengths and yield higher quantum efficiencies, in agreement with Shockley-Queisser theory. (c) 2015 American Institute of Physics.
- 22National Renewable Energy Laboratory. Solar Spectra. http://rredc.nrel.gov/solar/spectra/am1.5/ (accessed 30 March 2021).Google ScholarThere is no corresponding record for this reference.
- 23Andreani, L. C.; Bozzola, A.; Kowalczewski, P.; Liscidini, M.; Redorici, L. Silicon Solar Cells: Toward the Efficiency Limits. Adv. Phys.: X 2019, 4, 1548305, DOI: 10.1080/23746149.2018.1548305Google Scholar23https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC1MXitFClsrfJ&md5=d15ff9b123a8a0cd6d3893059939765fSilicon solar cells: toward the efficiency limitsAndreani, Lucio Claudio; Bozzola, Angelo; Kowalczewski, Piotr; Liscidini, Marco; Redorici, LisaAdvances in Physics: X (2019), 4 (1), 1548305CODEN: APXDAR; ISSN:2374-6149. (Taylor & Francis Ltd.)Photovoltaic (PV) conversion of solar energy starts to give an appreciable contribution to power generation in many countries, with more than 90% of the global PV market relying on solar cells based on cryst. silicon (c-Si). The current efficiency record of c-Si solar cells is 26.7%, against an intrinsic limit of ∼29%. Current research and prodn. trends aim at increasing the efficiency, and reducing the cost, of industrial modules. In this paper, we review the main concepts and theor. approaches that allow calcg. the efficiency limits of c-Si solar cells as a function of silicon thickness. For a given material quality, the optimal thickness is detd. by a trade-off between the competing needs of high optical absorption (requiring a thicker absorbing layer) and of efficient carrier collection (best achieved by a thin silicon layer). The efficiency limits can be calcd. by solving the transport equations in the assumption of optimal (Lambertian) light trapping, which can be achieved by inserting proper photonic structures in the solar cell architecture. The effects of extrinsic (bulk and surface) recombinations on the conversion efficiency are discussed. We also show how the main conclusions and trends can be described using relatively simple analytic models. Prospects for overcoming the 29% limit by means of silicon/perovskite tandems are briefly discussed.
- 24Jariwala, D.; Davoyan, A. R.; Wong, J.; Atwater, H. A. Van Der Waals Materials for Atomically-Thin Photovoltaics: Promise and Outlook. ACS Photonics 2017, 4, 2962– 2970, DOI: 10.1021/acsphotonics.7b01103Google Scholar24https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC2sXhs12mtrrJ&md5=2e18bbd9e6d31ce05583657f365ee58cVan der Waals Materials for Atomically-Thin Photovoltaics: Promise and OutlookJariwala, Deep; Davoyan, Artur R.; Wong, Joeson; Atwater, Harry A.ACS Photonics (2017), 4 (12), 2962-2970CODEN: APCHD5; ISSN:2330-4022. (American Chemical Society)A review. Two-dimensional (2D) semiconductors provide a unique opportunity for optoelectronics due to their layered at. structure and electronic and optical properties. To date, a majority of the application-oriented research in this field was focused on field-effect electronics as well as photodetectors and light emitting diodes. Here the authors present a perspective on the use of 2D semiconductors for photovoltaic applications. Photonic device designs that enable light trapping in nm-thickness absorber layers, and the authors also outline schemes for efficient carrier transport and collection are discussed. Theor. ests. are provided of efficiency indicating that 2D semiconductors can indeed be competitive with and complementary to conventional photovoltaics, based on favorable energy bandgap, absorption, external radiative efficiency, along with recent exptl. demonstrations. Photonic and electronic design of 2D semiconductor photovoltaics represents a new direction for realizing ultrathin, efficient solar cells with applications ranging from conventional power generation to portable and ultralight solar power.
- 25Furuseth, S.; Selte, K.; Kjekshus, A.; Gronowitz, S.; Hoffman, R. A.; Westerdahl, A. Redetermined Crystal Structures of NiTe2, PdTe2, PtS2, PtSe2, and PtTe2. Acta Chem. Scand. 1965, 19, 257– 258, DOI: 10.3891/acta.chem.scand.19-0257Google Scholar25https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADyaF2MXoslSgsw%253D%253D&md5=cbb8f2635ba286aede9251b559059f4fRedetermined crystal structure of NiTe2, PdTe2, PtS2, PtSe2, and PtTe2Furuseth, Sigrid; Selte, Kari; Kjekshus, ArneActa Chemica Scandinavica (1965), 19 (1), 257-8CODEN: ACHSE7; ISSN:0904-213X.X-ray powder photographs were made of samples of NiTe2, PdTe2, PtS2, PtSe2, and PtTe2. From the data a plot was prepd. giving the curves of P* vs. z. The min. in the curves for PdTe2, PtTe2, PtSe2, and NiTe2 fall very close to the ideal z value of 0.25. The curve for PtS2 is very flat over the range z = 0.20 to 0.25, but the min. occurs at ∼0.225. The flatness of the curve explains why Groenveld, et al. (CA 61, 1486h) did not observe the deviation.
- 26Hulliger, F. Electrical Properties of Some Nickel-Group Chalcogenides. J. Phys. Chem. Solids 1965, 26, 639– 645, DOI: 10.1016/0022-3697(65)90140-xGoogle ScholarThere is no corresponding record for this reference.
- 27Zhao, Y.; Qiao, J.; Yu, P.; Hu, Z.; Lin, Z.; Lau, S. P.; Liu, Z.; Ji, W.; Chai, Y. Extraordinarily Strong Interlayer Interaction in 2D Layered PtS2. Adv. Mater. 2016, 28, 2399– 2407, DOI: 10.1002/adma.201504572Google Scholar27https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC28XhslWmtbY%253D&md5=4260b0e49af191327b964ae09bed4fcfExtraordinarily strong interlayer interaction in 2D layered PtS2Zhao, Yuda; Qiao, Jingsi; Yu, Peng; Hu, Zhixin; Lin, Ziyuan; Lau, Shu Ping; Liu, Zheng; Ji, Wei; Chai, YangAdvanced Materials (Weinheim, Germany) (2016), 28 (12), 2399-2407CODEN: ADVMEW; ISSN:0935-9648. (Wiley-VCH Verlag GmbH & Co. KGaA)This study relates to exceptionally strong electronic hybridization of interlayer S atoms, denoted "covalent-like S...S quasibonding, leads to the dramatically decreased bandgap of PtS2 and induces the nearly isotropic in-plane and out-of-plane mech. interlayer coupling. These properties feature few-layered PtS2 , a promising electronic material with tunable bandgap and relatively high mobility. Their strong layer dependence allows us to construct functional devices by simply tuning the no. of the layers. In addn., studies reveal the effect of d -electron count on the strength of interlayer electronic and mech. interactions, shedding light on the search for novel functional TMDs beyond groups 4, 5, 6, and 7.
- 28Tang, C. Y.; Cheng, P. K.; Wang, X. Y.; Ma, S.; Long, H.; Tsang, Y. H. Size-Dependent Nonlinear Optical Properties of Atomically Thin PtS2 Nanosheet. Opt. Mater. 2020, 101, 109694, DOI: 10.1016/j.optmat.2020.109694Google Scholar28https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BB3cXisF2rs74%253D&md5=4d7534bc7fddd4d985e26af08c10eda2Size-dependent nonlinear optical properties of atomically thin PtS2 nanosheetTang, Chun Yin; Cheng, Ping Kwong; Wang, Xin Yu; Ma, Sainan; Long, Hui; Tsang, Yuen HongOptical Materials (Amsterdam, Netherlands) (2020), 101 (), 109694CODEN: OMATET; ISSN:0925-3467. (Elsevier B.V.)To manipulate the nonlinear optical absorption (NOA) properties of layered two dimensional (2D) materials by simple and cost-effective methods is an attractive research topic as the NOA properties can be further optimized for various potential applications, such as compact optical switchers, pulsed laser generation, optical limiters, and biosensors. In this work, the NOA response of the novel group 10 transition metal dichalcogenide (TMD), platinum disulfide (PtS2) is investigated with respect to different PtS2 flakes size and thickness for the first time. Four PtS2- NMP suspensions with modified size and thickness distribution were successfully fabricated. The av. flake size and thickness ranged from about 565 nm to 110 nm and 30 nm-10 nm, resp. Z-scan measurement shows that the NOA response of PtS2 depends heavily on the flake size and thickness. As the layer thickness and lateral size of the PtS2 nanosheets reduced, the widened bandgap and increased active nanosheet edges will facilitate the photon absorption and lead to an enhancement of the RSA effect. However, sustained elevation of the RSA effect will reach a satn. threshold, and the RSA response will become weaker afterwards. A variation of the NOA performance from an initial weakening of RSA response, and followed by switching to saturable absorption (SA) is obsd. in the Z-scan test as the flake size and thickness become lower from S3000 to S9000 PtS2 samples. This work has demonstrated a significant modification of NOA properties of the PtS2, which can further be utilized in various applications.
- 29Miró, P.; Ghorbani-Asl, M.; Heine, T. Two Dimensional Materials Beyond MoS2: Noble-Transition-Metal Dichalcogenides. Angew. Chem., Int. Ed. 2014, 53, 3015– 3018, DOI: 10.1002/anie.201309280Google Scholar29https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC2cXivVemsLs%253D&md5=1bb89658871111cc950f4a76bb793be9Two Dimensional Materials Beyond MoS2: Noble-Transition-Metal DichalcogenidesMiro, Pere; Ghorbani-Asl, Mahdi; Heine, ThomasAngewandte Chemie, International Edition (2014), 53 (11), 3015-3018CODEN: ACIEF5; ISSN:1433-7851. (Wiley-VCH Verlag GmbH & Co. KGaA)The structure and electronic structure of layered noble-transition-metal dichalcogenides MX2 (M = Pt and Pd, and chalcogenides X = S, Se, and Te) were studied by periodic d. functional theory (DFT) calcns. The MS2 monolayers are indirect band-gap semiconductors whereas the MSe2 and MTe2 analogs show significantly smaller band gap and can even become semimetallic or metallic materials. Under mech. strain these MX2 materials become quasi-direct band-gap semiconductors. The mech.-deformation and electron-transport properties of these materials indicate their potential application in flexible nanoelectronics.
- 30Wang, Y.; Li, Y.; Chen, Z. Not your familiar two dimensional transition metal disulfide: structural and electronic properties of the PdS2monolayer. J. Mater. Chem. C 2015, 3, 9603, DOI: 10.1039/c5tc01345cGoogle Scholar30https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC2MXhtlGrsrvI&md5=3cf04c34780baa381b06e3ea1e7edc37Not your familiar two dimensional transition metal disulfide: structural and electronic properties of the PdS2 monolayerWang, Yu; Li, Yafei; Chen, ZhongfangJournal of Materials Chemistry C: Materials for Optical and Electronic Devices (2015), 3 (37), 9603-9608CODEN: JMCCCX; ISSN:2050-7534. (Royal Society of Chemistry)By means of d. functional theory (DFT) computations, we theor. investigated a novel two-dimensional (2D) transition metal disulfide (TMD), namely the PdS2 monolayer. Distinguished from other 2D TMDs which adopt the ordinary 2H or 1T configuration, the PdS2 monolayer presents rather unique structural properties: each Pd atom binds to four S atoms in the same plane, and two neighboring S atoms can form a covalent S-S bond. The hybrid HSE06 DFT computations demonstrated that the PdS2 monolayer is semiconducting with an indirect band gap of 1.60 eV, which can be effectively reduced by employing a uniaxial or biaxial tensile strain. Esp., PdS2 has rather large hole and electron mobilities. Our results suggest that the PdS2 monolayer is rather promising for future electronics and optoelectronics.
- 31Onida, G.; Reining, L.; Rubio, A. Electronic excitations: density-functional versus many-body Green’s-function approaches. Rev. Mod. Phys. 2002, 74, 601– 659, DOI: 10.1103/revmodphys.74.601Google Scholar31https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BD38Xlt1ymsL0%253D&md5=904c22dc306e014cab96b27d8d971951Electronic excitations: density-functional versus many-body Green's-function approachesOnida, Giovanni; Reining, Lucia; Rubio, AngelReviews of Modern Physics (2002), 74 (2), 601-659CODEN: RMPHAT; ISSN:0034-6861. (American Physical Society)A review. Electronic excitations lie at the origin of most of the commonly measured spectra. However, the 1st-principles computation of excited states requires a larger effort than ground-state calcns., which can be very efficiently carried out within d.-functional theory. However, two theor. and computational tools have come to prominence for the description of electronic excitations. One of them, many-body perturbation theory, is based on a set of Green's-function equations, starting with a 1-electron propagator and considering the electron-hole Green's function for the response. Key ingredients are the electron's self-energy Σ and the electron-hole interaction. A good approxn. for Σ was obtained with Hedin's GW approach, using d.-functional theory as a zero-order soln. First-principles GW calcns. for real systems were successfully carried out since the 1980s. Similarly, the electron-hole interaction is well described by the Bethe-Salpeter equation, via a functional deriv. of Σ. An alternative approach to calcg. electronic excitations is the time-dependent d.-functional theory (TDDFT), which offers the important practical advantage of a dependence on d. rather than on multivariable Green's functions. This approach leads to a screening equation similar to the Bethe-Salpeter one, but with a two-point, rather than a four-point, interaction kernel. At present, the simple adiabatic local-d. approxn. gave promising results for finite systems, but has significant deficiencies in the description of absorption spectra in solids, leading to wrong excitation energies, the absence of bound excitonic states, and appreciable distortions of the spectral line shapes. The search for improved TDDFT potentials and kernels is hence a subject of increasing interest. It can be addressed within the framework of many-body perturbation theory: in fact, both the Green's functions and the TDDFT approaches profit from mutual insight. This review compares the theor. and practical aspects of the two approaches and their specific numerical implementations, and presents an overview of accomplishments and work in progress.
- 32Martin, R.; Reining, L.; Ceperley, D. Interacting Electrons: Theory and Computational Approaches; Cambridge University Press, 2016.Google ScholarThere is no corresponding record for this reference.
- 33Giannozzi, P.; Baroni, S.; Bonini, N.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Chiarotti, G. L.; Cococcioni, M.; Dabo, I.; Dal Corso, A.; de Gironcoli, S.; Fabris, S.; Fratesi, G.; Gebauer, R.; Gerstmann, U.; Gougoussis, C.; Kokalj, A.; Lazzeri, M.; Martin-Samos, L.; Marzari, N.; Mauri, F.; Mazzarello, R.; Paolini, S.; Pasquarello, A.; Paulatto, L.; Sbraccia, C.; Scandolo, S.; Sclauzero, G.; Seitsonen, A. P.; Smogunov, A.; Umari, P.; Wentzcovitch, R. M. QUANTUM ESPRESSO: A Modular and Open-Source Software Project for Quantum Simulations of Materials. J. Phys.: Condens. Matter 2009, 21, 395502, DOI: 10.1088/0953-8984/21/39/395502Google Scholar33https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A280%3ADC%252BC3Mjltl2lug%253D%253D&md5=da053fa748721b6b381051a20e7a7f53QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materialsGiannozzi Paolo; Baroni Stefano; Bonini Nicola; Calandra Matteo; Car Roberto; Cavazzoni Carlo; Ceresoli Davide; Chiarotti Guido L; Cococcioni Matteo; Dabo Ismaila; Dal Corso Andrea; de Gironcoli Stefano; Fabris Stefano; Fratesi Guido; Gebauer Ralph; Gerstmann Uwe; Gougoussis Christos; Kokalj Anton; Lazzeri Michele; Martin-Samos Layla; Marzari Nicola; Mauri Francesco; Mazzarello Riccardo; Paolini Stefano; Pasquarello Alfredo; Paulatto Lorenzo; Sbraccia Carlo; Scandolo Sandro; Sclauzero Gabriele; Seitsonen Ari P; Smogunov Alexander; Umari Paolo; Wentzcovitch Renata MJournal of physics. Condensed matter : an Institute of Physics journal (2009), 21 (39), 395502 ISSN:.QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). The acronym ESPRESSO stands for opEn Source Package for Research in Electronic Structure, Simulation, and Optimization. It is freely available to researchers around the world under the terms of the GNU General Public License. QUANTUM ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively parallel architectures, and a great effort being devoted to user friendliness. QUANTUM ESPRESSO is evolving towards a distribution of independent and interoperable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.
- 34Giannozzi, P.; Andreussi, O.; Brumme, T.; Bunau, O.; Buongiorno Nardelli, M.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Cococcioni, M.; Colonna, N.; Carnimeo, I.; Dal Corso, A.; de Gironcoli, S.; Delugas, P.; DiStasio, R. A.; Ferretti, A.; Floris, A.; Fratesi, G.; Fugallo, G.; Gebauer, R.; Gerstmann, U.; Giustino, F.; Gorni, T.; Jia, J.; Kawamura, M.; Ko, H.-Y.; Kokalj, A.; Küçükbenli, E.; Lazzeri, M.; Marsili, M.; Marzari, N.; Mauri, F.; Nguyen, N. L.; Nguyen, H.-V.; Otero-de-la-Roza, A.; Paulatto, L.; Poncé, S.; Rocca, D.; Sabatini, R.; Santra, B.; Schlipf, M.; Seitsonen, A. P.; Smogunov, A.; Timrov, I.; Thonhauser, T.; Umari, P.; Vast, N.; Wu, X.; Baroni, S. Advanced Capabilities for Materials Modelling With Quantum ESPRESSO. J. Phys.: Condens. Matter 2017, 29, 465901, DOI: 10.1088/1361-648x/aa8f79Google Scholar34https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC1cXntF2hsr0%253D&md5=17e46e5ac155b511f12deaeff078cc6dAdvanced capabilities for materials modelling with QUANTUM ESPRESSOGiannozzi, P.; Andreussi, O.; Brumme, T.; Bunau, O.; Buongiorno Nardelli, M.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Cococcioni, M.; Colonna, N.; Carnimeo, I.; Dal Corso, A.; de Gironcoli, S.; Delugas, P.; Di Stasio, R. A., Jr.; Ferretti, A.; Floris, A.; Fratesi, G.; Fugallo, G.; Gebauer, R.; Gerstmann, U.; Giustino, F.; Gorni, T.; Jia, J.; Kawamura, M.; Ko, H.-Y.; Kokalj, A.; Kucukbenli, E.; Lazzeri, M.; Marsili, M.; Marzari, N.; Mauri, F.; Nguyen, N. L.; Nguyen, H.-V.; Otero-de-la-Roza, A.; Paulatto, L.; Ponce, S.; Rocca, D.; Sabatini, R.; Santra, B.; Schlipf, M.; Seitsonen, A. P.; Smogunov, A.; Timrov, I.; Thonhauser, T.; Umari, P.; Vast, N.; Wu, X.; Baroni, S.Journal of Physics: Condensed Matter (2017), 29 (46), 465901/1-465901/30CODEN: JCOMEL; ISSN:0953-8984. (IOP Publishing Ltd.)QUANTUM ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on d.-functional theory, d.-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave approaches. QUANTUM ESPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement their ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.
- 35Giannozzi, P.; Baseggio, O.; Bonfà, P.; Brunato, D.; Car, R.; Carnimeo, I.; Cavazzoni, C.; de Gironcoli, S.; Delugas, P.; Ferrari Ruffino, F.; Ferretti, A.; Marzari, N.; Timrov, I.; Urru, A.; Baroni, S. QuantumESPRESSO toward the exascale. J. Chem. Phys. 2020, 152, 154105, DOI: 10.1063/5.0005082Google Scholar35https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BB3cXnsV2ms7c%253D&md5=ea56cd9e30b3718b86b1ec5de0f208d0QUANTUM ESPRESSO toward the exascaleGiannozzi, Paolo; Baseggio, Oscar; Bonfa, Pietro; Brunato, Davide; Car, Roberto; Carnimeo, Ivan; Cavazzoni, Carlo; de Gironcoli, Stefano; Delugas, Pietro; Ferrari Ruffino, Fabrizio; Ferretti, Andrea; Marzari, Nicola; Timrov, Iurii; Urru, Andrea; Baroni, StefanoJournal of Chemical Physics (2020), 152 (15), 154105CODEN: JCPSA6; ISSN:0021-9606. (American Institute of Physics)A review. QUANTUM ESPRESSO is an open-source distribution of computer codes for quantum-mech. materials modeling, based on d.-functional theory, pseudopotentials, and plane waves, and renowned for its performance on a wide range of hardware architectures, from laptops to massively parallel computers, as well as for the breadth of its applications. In this paper, we present a motivation and brief review of the ongoing effort to port QUANTUM ESPRESSO onto heterogeneous architectures based on hardware accelerators, which will overcome the energy constraints that are currently hindering the way toward exascale computing. (c) 2020 American Institute of Physics.
- 36Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple. Phys. Rev. Lett. 1996, 77, 3865– 3868, DOI: 10.1103/physrevlett.77.3865Google Scholar36https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADyaK28XmsVCgsbs%253D&md5=55943538406ee74f93aabdf882cd4630Generalized gradient approximation made simplePerdew, John P.; Burke, Kieron; Ernzerhof, MatthiasPhysical Review Letters (1996), 77 (18), 3865-3868CODEN: PRLTAO; ISSN:0031-9007. (American Physical Society)Generalized gradient approxns. (GGA's) for the exchange-correlation energy improve upon the local spin d. (LSD) description of atoms, mols., and solids. We present a simple derivation of a simple GGA, in which all parameters (other than those in LSD) are fundamental consts. Only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked. Improvements over PW91 include an accurate description of the linear response of the uniform electron gas, correct behavior under uniform scaling, and a smoother potential.
- 37Hamann, D. Optimized Norm-Conserving Vanderbilt Pseudopotentials. Phys. Rev. B: Condens. Matter Mater. Phys. 2013, 88, 085117, DOI: 10.1103/physrevb.88.085117Google Scholar37https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC3sXhsF2kt77J&md5=c1a65d8ae5ea249632f801f620a2f6afOptimized norm-conserving Vanderbilt pseudopotentialsHamann, D. R.Physical Review B: Condensed Matter and Materials Physics (2013), 88 (8), 085117/1-085117/10CODEN: PRBMDO; ISSN:1098-0121. (American Physical Society)Fully nonlocal two-projector norm-conserving pseudopotentials are shown to be compatible with a systematic approach to the optimization of convergence with the size of the plane-wave basis. A reformulation of the optimization is developed, including the ability to apply it to pos.-energy at. scattering states and to enforce greater continuity in the pseudopotential. The generalization of norm conservation to multiple projectors is reviewed and recast for the present purposes. Comparisons among the results of all-electron and one- and two-projector norm-conserving pseudopotential calcns. of lattice consts. and bulk moduli are made for a group of solids chosen to represent a variety of types of bonding and a sampling of the periodic table.
- 38Monkhorst, H. J.; Pack, J. D. Special Points for Brillouin-Zone Integrations. Phys. Rev. B: Condens. Matter Mater. Phys. 1976, 13, 5188– 5192, DOI: 10.1103/physrevb.13.5188Google ScholarThere is no corresponding record for this reference.
- 39Corso, A. D.; Conte, A. M. Spin-Orbit Coupling With Ultrasoft Pseudopotentials: Application to Au and Pt. Phys. Rev. B: Condens. Matter Mater. Phys. 2005, 71, 115106, DOI: 10.1103/physrevb.71.115106Google ScholarThere is no corresponding record for this reference.
- 40Marsili, M.; Molina-Sánchez, A.; Palummo, M.; Sangalli, D.; Marini, A. Spinorial formulation of the GW -BSE equations and spin properties of excitons in two-dimensional transition metal dichalcogenides. Phys. Rev. B 2021, 103, 155152, DOI: 10.1103/physrevb.103.155152Google Scholar40https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BB3MXhtVyitLbK&md5=585aee47484c26fb57ce792c35afd0f4Spinorial formulation of the GW-BSE equations and spin properties of excitons in two-dimensional transition metal dichalcogenidesMarsili, Margherita; Molina-Sanchez, Alejandro; Palummo, Maurizia; Sangalli, Davide; Marini, AndreaPhysical Review B (2021), 103 (15), 155152CODEN: PRBHB7; ISSN:2469-9969. (American Physical Society)In many paradigmatic materials, such as transition metal dichalcogenides, the role played by the spin degrees of freedom is as important as the one played by the electron-electron interaction. Thus an accurate treatment of the two effects and of their interaction is necessary for an accurate and predictive study of the optical and electronic properties of these materials. Despite the fact that the GW-BSE approach correctly accounts for electronic correlations, the spin-orbit coupling effect is often neglected or treated perturbatively. Recently, spinorial formulations of GW-BSE have become available in different flavors in material-science codes. However, an accurate validation and comparison of different approaches is still missing. In this work, we go through the derivation of the noncollinear GW-BSE approach. The scheme is applied to transition metal dichalcogenides comparing the perturbative and full spinorial approaches. Our calcns. reveal that dark-bright exciton splittings are generally improved when the spin-orbit coupling is included nonperturbatively. The exchange-driven intravalley mixing between the A and B excitons is found to play a role for Mo-based systems, being esp. strong in the case of MoSe2. We finally compute the excitonic spin and use it to sharply analyze the spinorial properties of transition metal dichalcogenide excitonic states.
- 41Grimme, S. Semiempirical GGA-type Density Functional Constructed With a Long-Range Dispersion Correction. J. Comput. Chem. 2006, 27, 1787– 1799, DOI: 10.1002/jcc.20495Google Scholar41https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BD28XhtFenu7bO&md5=0b4aa16bebc3a0a2ec175d4b161ab0e4Semiempirical GGA-type density functional constructed with a long-range dispersion correctionGrimme, StefanJournal of Computational Chemistry (2006), 27 (15), 1787-1799CODEN: JCCHDD; ISSN:0192-8651. (John Wiley & Sons, Inc.)A new d. functional (DF) of the generalized gradient approxn. (GGA) type for general chem. applications termed B97-D is proposed. It is based on Becke's power-series ansatz from 1997 and is explicitly parameterized by including damped atom-pairwise dispersion corrections of the form C6·R-6. A general computational scheme for the parameters used in this correction has been established and parameters for elements up to xenon and a scaling factor for the dispersion part for several common d. functionals (BLYP, PBE, TPSS, B3LYP) are reported. The new functional is tested in comparison with other GGAs and the B3LYP hybrid functional on std. thermochem. benchmark sets, for 40 noncovalently bound complexes, including large stacked arom. mols. and group II element clusters, and for the computation of mol. geometries. Further cross-validation tests were performed for organometallic reactions and other difficult problems for std. functionals. In summary, it is found that B97-D belongs to one of the most accurate general purpose GGAs, reaching, for example for the G97/2 set of heat of formations, a mean abs. deviation of only 3.8 kcal mol-1. The performance for noncovalently bound systems including many pure van der Waals complexes is exceptionally good, reaching on the av. CCSD(T) accuracy. The basic strategy in the development to restrict the d. functional description to shorter electron correlation lengths scales and to describe situations with medium to large interat. distances by damped C6·R-6 terms seems to be very successful, as demonstrated for some notoriously difficult reactions. As an example, for the isomerization of larger branched to linear alkanes, B97-D is the only DF available that yields the right sign for the energy difference. From a practical point of view, the new functional seems to be quite robust and it is thus suggested as an efficient and accurate quantum chem. method for large systems where dispersion forces are of general importance.
- 42Marini, A.; Hogan, C.; Grüning, M.; Varsano, D. Yambo: An Ab Initio Tool for Excited State Calculations. Comput. Phys. Commun. 2009, 180, 1392, DOI: 10.1016/j.cpc.2009.02.003Google Scholar42https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BD1MXovFyjtL8%253D&md5=b5cb3b8091cd93a51468b7cfda5c595dYambo: An ab initio tool for excited state calculationsMarini, Andrea; Hogan, Conor; Gruening, Myrta; Varsano, DanieleComputer Physics Communications (2009), 180 (8), 1392-1403CODEN: CPHCBZ; ISSN:0010-4655. (Elsevier B.V.)Yambo is an ab initio code for calcg. quasiparticle energies and optical properties of electronic systems within the framework of many-body perturbation theory and time-dependent d. functional theory. Quasiparticle energies are calcd. within the GW approxn. for the self-energy. Optical properties are evaluated either by solving the Bethe-Salpeter equation or by using the adiabatic local d. approxn. is a plane-wave code that, although particularly suited for calcns. of periodic bulk systems, has been applied to a large variety of phys. systems. relies on efficient numerical techniques devised to treat systems with reduced dimensionality, or with a large no. of degrees of freedom. The code has a user-friendly command-line based interface, flexible I/O procedures and is interfaced to several publicly available d. functional ground-state codes.
- 43Sangalli, D.; Ferretti, A.; Miranda, H.; Attaccalite, C.; Marri, I.; Cannuccia, E.; Melo, P.; Marsili, M.; Paleari, F.; Marrazzo, A.; Prandini, G.; Bonfà, P.; Atambo, M. O.; Affinito, F.; Palummo, M.; Molina-Sánchez, A.; Hogan, C.; Grüning, M.; Varsano, D.; Marini, A. Many-Body Perturbation Theory Calculations Using the Yambo Code. J. Phys.: Condens. Matter 2019, 31, 325902, DOI: 10.1088/1361-648x/ab15d0Google Scholar43https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC1MXhsFOhtLvJ&md5=c91ed14b99884389d684c5ef2023ec51Many-body perturbation theory calculations using the yambo codeSangalli, D.; Ferretti, A.; Miranda, H.; Attaccalite, C.; Marri, I.; Cannuccia, E.; Melo, P.; Marsili, M.; Paleari, F.; Marrazzo, A.; Prandini, G.; Bonfa, P.; Atambo, M. O.; Affinito, F.; Palummo, M.; Molina-Sanchez, A.; Hogan, C.; Gruning, M.; Varsano, D.; Marini, A.Journal of Physics: Condensed Matter (2019), 31 (32), 325902CODEN: JCOMEL; ISSN:0953-8984. (IOP Publishing Ltd.)Yambo is an open source project aimed at studying excited state properties of condensed matter systems from first principles using many-body methods. As input, yambo requires ground state electronic structure data as computed by d. functional theory codes such as Quantum ESPRESSO and Abinit. yambo's capabilities include the calcn. of linear response quantities (both independent-particle and including electron-hole interactions), quasi-particle corrections based on the GW formalism, optical absorption, and other spectroscopic quantities. Here we describe recent developments ranging from the inclusion of important but oft-neglected phys. effects such as electron-phonon interactions to the implementation of a real-time propagation scheme for simulating linear and non-linear optical properties. Improvements to numerical algorithms and the user interface are outlined. Particular emphasis is given to the new and efficient parallel structure that makes it possible to exploit modern high performance computing architectures. Finally, we demonstrate the possibility to automate workflows by interfacing with the yambopy and AiiDA software tools.
- 44Godby, R. W.; Needs, R. J. Metal-Insulator Transition in Kohn-Sham Theory and Quasiparticle Theory. Phys. Rev. Lett. 1989, 62, 1169– 1172, DOI: 10.1103/physrevlett.62.1169Google Scholar44https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A280%3ADC%252BC2sfosFSntQ%253D%253D&md5=69121fd8fd0b637164dd42481d194086Metal-insulator transition in Kohn-Sham theory and quasiparticle theoryGodby; NeedsPhysical review letters (1989), 62 (10), 1169-1172 ISSN:.There is no expanded citation for this reference.
- 45Rojas, H. N.; Godby, R. W.; Needs, R. J. Space-Time Method forAb InitioCalculations of Self-Energies and Dielectric Response Functions of Solids. Phys. Rev. Lett. 1995, 74, 1827– 1830, DOI: 10.1103/physrevlett.74.1827Google Scholar45https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADyaK2MXktFans7Y%253D&md5=1f08b26b39726bb1e5771aa03110adceSpace-time method for ab initio calculations of self-energies and dielectric response functions of solidsRojas, H. N.; Godby, R. W.; Needs, R. J.Physical Review Letters (1995), 74 (10), 1827-30CODEN: PRLTAO; ISSN:0031-9007. (American Physical Society)The authors present a new method for efficient, accurate calcns. of many-body properties of periodic systems. The main features are (i) use of a real-space/imaginary-time representation, (ii) avoidance of any model form for the screened interaction W, (iii) exact sepn. of W and the self-energy Σ into short- and long-ranged parts, and (iv) the use of novel anal. continuation techniques in the energy domain. The computer time scales approx. linearly with system size. The authors give results for jellium and Si, including the spectral function of Si obtained from the Dyson equation.
- 46Bruneval, F.; Gonze, X. Accurate GW Self-Energies in a Plane-Wave Basis Using Only a Few Empty States: Towards Large Systems. Phys. Rev. B: Condens. Matter Mater. Phys. 2008, 78, 085125, DOI: 10.1103/physrevb.78.085125Google Scholar46https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BD1cXhtVKitbvM&md5=c9603b3ce72353c253dbfdcd10f79d66Accurate GW self-energies in a plane-wave basis using only a few empty states: Towards large systemsBruneval, Fabien; Gonze, XavierPhysical Review B: Condensed Matter and Materials Physics (2008), 78 (8), 085125/1-085125/9CODEN: PRBMDO; ISSN:1098-0121. (American Physical Society)The GW approxn. to the electronic self-energy yields band structures in excellent agreement with exptl. data. Unfortunately, this type of calcn. is extremely cumbersome even for present-day computers. The huge no. of empty states required both in the calcn. of the polarizability and of the self-energy is a major bottleneck in GW calcns. We propose an almost costless scheme, which allows us to divide the no. of empty states by about a factor of 5 to reach the same accuracy. The computational cost and the memory requirements are decreased by the same amt., accelerating all calcns. from small primitive cells to large supercells.
- 47Sajjad, M.; Singh, N.; Schwingenschlögl, U. Strongly Bound Excitons in Monolayer PtS2 and PtSe2. Appl. Phys. Lett. 2018, 112, 043101, DOI: 10.1063/1.5010881Google Scholar47https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC1cXhsVGrsLw%253D&md5=0afd24cca3a593911c1af11319fdcb86Strongly bound excitons in monolayer PtS2 and PtSe2Sajjad, M.; Singh, N.; Schwingenschlogl, U.Applied Physics Letters (2018), 112 (4), 043101/1-043101/5CODEN: APPLAB; ISSN:0003-6951. (American Institute of Physics)Based on first-principles calcns., the structural, electronic, and optical properties of monolayers PtS2 and PtSe2 are investigated. The bond stiffnesses and elastic moduli are detd. by means of the spring consts. and strain-energy relations, resp. Dynamic stability is confirmed by calcg. the phonon spectra, which shows excellent agreement with exptl. reports for the frequencies of the Raman-active modes. The Heyd-Scuseria-Ernzerhof functional results in electronic bandgaps of 2.66 eV for monolayer PtS2 and 1.74 eV for monolayer PtSe2. G0W0 calcns. combined with the Bethe-Salpeter equation are used to predict the optical spectra and exciton binding energies (0.78 eV for monolayer PtS2 and 0.60 eV for monolayer PtSe2). It turns out that the excitons are strongly bound and therefore very stable against external perturbations. (c) 2018 American Institute of Physics.
- 48
By directly checking the stability of different stacking patterns, we identified the AA structure to be the most stable.
There is no corresponding record for this reference. - 49Villaos, R. A. B.; Crisostomo, C. P.; Huang, Z.-Q.; Huang, S.-M.; Padama, A. A. B.; Albao, M. A.; Lin, H.; Chuang, F.-C. Thickness Dependent Electronic Properties of Pt Dichalcogenides. npj 2D Mater. Appl. 2019, 3, 2, DOI: 10.1038/s41699-018-0085-zGoogle ScholarThere is no corresponding record for this reference.
- 50Ahmad, S. Strain and Electric Field Dependent Variation in Electronic and Thermoelectric Properties of PtS2. Results Phys. 2020, 17, 103088, DOI: 10.1016/j.rinp.2020.103088Google ScholarThere is no corresponding record for this reference.
- 51Carvalho, A.; Ribeiro, R. M.; Castro Neto, A. H. Band Nesting and the Optical Response of Two-Dimensional Semiconducting Transition Metal Dichalcogenides. Phys. Rev. B: Condens. Matter Mater. Phys. 2013, 88, 115205, DOI: 10.1103/physrevb.88.115205Google Scholar51https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC3sXhslCjtLvE&md5=003769e58d10ef24aaf9aab379ea5424Band nesting and the optical response of two-dimensional semiconducting transition metal dichalcogenidesCarvalho, A.; Ribeiro, R. M.; Castro Neto, A. H.Physical Review B: Condensed Matter and Materials Physics (2013), 88 (11), 115205/1-115205/6CODEN: PRBMDO; ISSN:1098-0121. (American Physical Society)We have studied the optical cond. of two-dimensional (2D) semiconducting transition metal dichalcogenides using ab initio d. functional theory. We find that this class of materials presents large optical response due to the phenomenon of band nesting. The tendency towards band nesting is enhanced by the presence of van Hove singularities in the band structure of these materials. Given that 2D crystals are atomically thin and naturally transparent, our results show that it is possible to have strong photon-electron interactions even in 2D.
- 52Shi, H.; Yan, R.; Bertolazzi, S.; Brivio, J.; Gao, B.; Kis, A.; Jena, D.; Xing, H. G.; Huang, L. Exciton Dynamics in Suspended Monolayer and Few-Layer MoS22D Crystals. ACS Nano 2013, 7, 1072– 1080, DOI: 10.1021/nn303973rGoogle Scholar52https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC3sXjvVGg&md5=0133e241e0e5c5b3dfe52bba1c780cd9Exciton Dynamics in Suspended Monolayer and Few-Layer MoS2 2D CrystalsShi, Hongyan; Yan, Rusen; Bertolazzi, Simone; Brivio, Jacopo; Gao, Bo; Kis, Andras; Jena, Debdeep; Xing, Huili Grace; Huang, LibaiACS Nano (2013), 7 (2), 1072-1080CODEN: ANCAC3; ISSN:1936-0851. (American Chemical Society)Femtosecond transient absorption spectroscopy and microscopy were employed to study exciton dynamics in suspended and Si3N4 substrate-supported monolayer and few-layer MoS2 2-dimensional crystals. Exciton dynamics for the monolayer and few-layer structures are remarkably different from those of thick crystals when probed at energies near that of the lowest energy direct exciton (A exciton). The intraband relaxation rate was enhanced by >40 fold in the monolayer in comparison to that obsd. in the thick crystals, which the authors attributed to defect assisted scattering. Faster electron-hole recombination was found in monolayer and few-layer structures due to quantum confinement effects that lead to an indirect-direct band gap crossover. Nonradiative rather than radiative relaxation pathways dominate the dynamics in the monolayer and few-layer MoS2. Fast trapping of excitons by surface trap states was obsd. in monolayer and few-layer structures, pointing to the importance of controlling surface properties in atomically thin crystals such as MoS2 along with controlling their dimensions.
- 53Sohier, T.; Campi, D.; Marzari, N.; Gibertini, M. Mobility of Two-Dimensional Materials From First Principles in an Accurate and Automated Framework. Phys. Rev. Mater. 2018, 2, 114010, DOI: 10.1103/physrevmaterials.2.114010Google Scholar53https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC1MXlslOntrw%253D&md5=5fa5fea747379092ee80d0238b492a85Mobility of two-dimensional materials from first principles in an accurate and automated frameworkSohier, Thibault; Campi, Davide; Marzari, Nicola; Gibertini, MarcoPhysical Review Materials (2018), 2 (11), 114010CODEN: PRMHBS; ISSN:2475-9953. (American Physical Society)We present a first-principles approach to compute the transport properties of 2D materials in an accurate and automated framework. We use d.-functional perturbation theory in the appropriate bidimensional setup with open-boundary conditions in the third direction. The materials are charged by field effect via planar countercharges. In this approach, we obtain electron-phonon matrix elements in which dimensionality and doping effects are inherently accounted for, without the need for post-processing corrections. This treatment highlights some unexpected consequences, such as an increase of electron-phonon coupling with doping in transition-metal dichalcogenides. We use symmetries extensively and identify pockets of relevant electronic states to minimize the no. of electron-phonon interactions to compute; the integrodifferential Boltzmann transport equation is then linearized and solved beyond the relaxation-time approxn. We apply the entire protocol to a set of much studied materials with diverse electronic and vibrational band structures: electron-doped MoS2, WS2, WSe2, phosphorene, arsenene, and hole-doped phosphorene. Among these, hole-doped phosphorene is found to have the highest mobility, with a room temp. value around 600 cm2 V-1 s-1. Last, we identify the factors that affect most phonon-limited mobilities, such as the no. and the anisotropy of electron and hole pockets, to provide a broader understanding of the driving forces behind high mobilities in two-dimensional materials.
- 54Kuroda, T.; Hoshi, Y.; Masubuchi, S.; Okada, M.; Kitaura, R.; Watanabe, K.; Taniguchi, T.; Machida, T. Dark-state impact on the exciton recombination of WS2 monolayers as revealed by multi-timescale pump-probe spectroscopy. Phys. Rev. B 2020, 102, 195407, DOI: 10.1103/physrevb.102.195407Google Scholar54https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BB3cXisFylsLrO&md5=886d837dfaba643d0bc8f05bd5f15fc1Dark-state impact on the exciton recombination of WS2 monolayers as revealed by multi-timescale pump-probe spectroscopyKuroda, Takashi; Hoshi, Yusuke; Masubuchi, Satoru; Okada, Mitsuhiro; Kitaura, Ryo; Watanabe, Kenji; Taniguchi, Takashi; Machida, TomokiPhysical Review B (2020), 102 (19), 195407CODEN: PRBHB7; ISSN:2469-9969. (American Physical Society)The luminescence yield of transition metal dichalcogenide monolayers frequently suffers from the formation of long-lived dark states, which include excitons with intervalley charge carriers, spin-forbidden transitions, and a large center-of-mass momentum located outside the light cone of dispersion relations. Efficient relaxation from bright exciton states to dark states suppresses the quantum yield of photon emission. In addn., the radiative recombination of excitons is heavily influenced by Auger-type exciton-exciton scattering, which yields another nonradiative relaxation channel at room temp. Here, we show that Auger-type scattering is promoted not only between (bright) excitons but also between excitons and long-lived dark states. We studied the luminescence dynamics of monolayer WS2 capped with hexagonal BN over broad time ranges of picoseconds to milliseconds using carefully designed pump-and-probe techniques. We obsd. that luminescence quenching assocd. with Auger-type scattering occurs on 1-100-μs timescales, which thus correspond to the lifetimes of the relevant dark states. The broad distribution of the measured lifetimes implies the impact of various types of long-lived states on the exciton annihilation process.
- 55Jin, C.; Kim, J.; Utama, M. I. B.; Regan, E. C.; Kleemann, H.; Cai, H.; Shen, Y.; Shinner, M. J.; Sengupta, A.; Watanabe, K.; Taniguchi, T.; Tongay, S.; Zettl, A.; Wang, F. Imaging of pure spin-valley diffusion current in WS2-WSe2heterostructures. Science 2018, 360, 893– 896, DOI: 10.1126/science.aao3503Google Scholar55https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC1cXpvFGjt7o%253D&md5=b2c029a1909437802201fc3c5eed7113Imaging of pure spin-valley diffusion current in WS2-WSe2 heterostructuresJin, Chenhao; Kim, Jonghwan; Utama, M. Iqbal Bakti; Regan, Emma C.; Kleemann, Hans; Cai, Hui; Shen, Yuxia; Shinner, Matthew James; Sengupta, Arjun; Watanabe, Kenji; Taniguchi, Takashi; Tongay, Sefaattin; Zettl, Alex; Wang, FengScience (Washington, DC, United States) (2018), 360 (6391), 893-896CODEN: SCIEAS; ISSN:0036-8075. (American Association for the Advancement of Science)Transition metal dichalcogenide (TMDC) materials are promising for spintronic and valleytronic applications because valley-polarized excitations can be generated and manipulated with circularly polarized photons and the valley and spin degrees of freedom are locked by strong spin-orbital interactions. In this study we demonstrate efficient generation of a pure and locked spin-valley diffusion current in tungsten disulfide (WS2)-tungsten diselenide (WSe2) heterostructures without any driving elec. field. We imaged the propagation of valley current in real time and space by pump-probe spectroscopy. The valley current in the heterostructures can live for more than 20 μs and propagate over 20 μm; both the lifetime and the diffusion length can be controlled through electrostatic gating. The high-efficiency and elec.-field-free generation of a locked spin-valley current in TMDC heterostructures holds promise for applications in spin and valley devices.
- 56Mueller, T.; Malic, E. Exciton Physics and Device Application of Two-Dimensional Transition Metal Dichalcogenide Semiconductors. npj 2D Mater. Appl. 2018, 2, 29, DOI: 10.1038/s41699-018-0074-2Google ScholarThere is no corresponding record for this reference.
- 57Re Fiorentin, M.; Cicero, G.; Palummo, M. Spatially Indirect Excitons in Black and Blue Phosphorene Double Layers. Phys. Rev. Mater. 2020, 4, 074009, DOI: 10.1103/physrevmaterials.4.074009Google Scholar57https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BB3cXhs1CnsLzO&md5=d293a36d4fe003b4abf639f8b328c2f3Spatially indirect excitons in black and blue phosphorene double layersRe Fiorentin, Michele; Cicero, Giancarlo; Palummo, MauriziaPhysical Review Materials (2020), 4 (7), 074009CODEN: PRMHBS; ISSN:2475-9953. (American Physical Society)Monolayer black and blue phosphorenes possess electronic and optical properties that result in unique features when the two materials are stacked. We devise a low-strain van-der-Waals double layer and investigate its properties with ab initio many-body perturbation theory techniques. A type-II band alignment and optical absorption in the visible range are found. The study demonstrates that spatially indirect excitons with full charge sepn. can be obtained between two layers with the same elemental compn. but different cryst. structure, proving the system interesting for further studies where dipolar excitons are important and for future optoelectronic applications.
- 58Jauregui, L. A.; Joe, A. Y.; Pistunova, K.; Wild, D. S.; High, A. A.; Zhou, Y.; Scuri, G.; De Greve, K.; Sushko, A.; Yu, C.-H.; Taniguchi, T.; Watanabe, K.; Needleman, D. J.; Lukin, M. D.; Park, H.; Kim, P. Electrical Control of Interlayer Exciton Dynamics in Atomically Thin Heterostructures. Science 2019, 366, 870– 875, DOI: 10.1126/science.aaw4194Google Scholar58https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC1MXitFOnu7jJ&md5=87ca0566afbcb430901d1b30391d281cElectrical control of interlayer exciton dynamics in atomically thin heterostructuresJauregui, Luis A.; Joe, Andrew Y.; Pistunova, Kateryna; Wild, Dominik S.; High, Alexander A.; Zhou, You; Scuri, Giovanni; De Greve, Kristiaan; Sushko, Andrey; Yu, Che-Hang; Taniguchi, Takashi; Watanabe, Kenji; Needleman, Daniel J.; Lukin, Mikhail D.; Park, Hongkun; Kim, PhilipScience (Washington, DC, United States) (2019), 366 (6467), 870-875CODEN: SCIEAS; ISSN:1095-9203. (American Association for the Advancement of Science)Excitons bound pairs of electrons and holes in a solid can, in principle, be used as information carriers. However, their lifetime is limited because the electrons and holes tend to quickly recombine. One way to extend this lifetime is to phys. sep. electrons and holes for example, by having them reside in different layers of a van der Waals heterostructure. Jauregui et al. used this strategy to form long-lived interlayer excitons in a heterostructure made out of monolayers of molybdenum diselenide (MoSe2) and tungsten diselenide (WSe2). Through elec. control of the layers in the heterostructure, the researchers further increased exciton lifetime and formed and manipulated charged excitons.
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Abstract
Figure 1
Figure 1. Monolayer PdS2 (a) and PtS2 (b) in the 1T phase. (c) Perspective view of the PdS2/PtS2 heterostructure with marked unit cell and lattice parameter avdW and layer separation d.
Figure 2
Figure 2. G0W0 band structures of (a) 1T-PdS2, (b) 1T-PtS2, and (c) PdS2/PtS2 vdWH aligned to the vacuum level. The shaded areas in red, green, and blue mark the excitonic weights of the R, G, and B states, respectively (see Figure 3). The violet ellipse in (c) indicates the indirect exciton D with finite momentum qD.
Figure 3
Figure 3. Absorbance Abs(ω) of (a) 1T-PdS2, (b) 1T-PtS2, and (c) PdS2/PtS2 vdWH. The vertical bars mark the position and relative intensities of the R, G, and B excitons, respectively. In (c), the AM1.5G solar spectrum Φs(ω) is reported in light yellow.
Figure 4
Figure 4. 1T-PdS2/1T-PtS2 vdWH k-resolved projected density of states superimposed to the DFT band structure. Each state is colored according to the size of the contributions from PdS2 (red) and PtS2 (blue) orbitals.
Figure 5
Figure 5. Side (upper panels) and top (lower panels) views of the square modulus excitonic wave function |Ψλ(rh|re = r′)|2 for states λ = D (a) and λ = G (b). In both (a,b), the electron is marked by the green diamond and kept fixed on PdS2.
References
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- 2Tan, T.; Jiang, X.; Wang, C.; Yao, B.; Zhang, H. 2D Material Optoelectronics for Information Functional Device Applications: Status and Challenges. Adv. Sci. 2020, 7, 2000058, DOI: 10.1002/advs.2020000582https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BB3cXhvFart7jE&md5=a731f4335bf21d62e47420cd380988512D Material Optoelectronics for Information Functional Device Applications: Status and ChallengesTan, Teng; Jiang, Xiantao; Wang, Cong; Yao, Baicheng; Zhang, HanAdvanced Science (Weinheim, Germany) (2020), 7 (11), 2000058CODEN: ASDCCF; ISSN:2198-3844. (Wiley-VCH Verlag GmbH & Co. KGaA)A review. Graphene and the following deriv. 2D materials have been demonstrated to exhibit rich distinct optoelectronic properties, such as broadband optical response, strong and tunable light-mater interactions, and fast relaxations in the flexible nanoscale. Combining with optical platforms like fibers, waveguides, grating, and resonators, these materials has spurred a variety of active and passive applications recently. Herein, the optical and elec. properties of graphene, transition metal dichalcogenides, black phosphorus, MXene, and their deriv. van der Waals heterostructures are comprehensively reviewed, followed by the design and fabrication of these 2D material-based optical structures in implementation. Next, distinct devices, ranging from lasers to light emitters, frequency converters, modulators, detectors, plasmonic generators, and sensors, are introduced. Finally, the state-of-art investigation progress of 2D material-based optoelectronics offers a promising way to realize new conceptual and high-performance applications for information science and nanotechnol. The outlook on the development trends and important research directions are also put forward.
- 3Kang, S.; Lee, D.; Kim, J.; Capasso, A.; Kang, H. S.; Park, J.-W.; Lee, C.-H.; Lee, G.-H. 2D Semiconducting Materials for Electronic and Optoelectronic Applications: Potential and Challenge. 2D Materials 2020, 7, 022003, DOI: 10.1088/2053-1583/ab62673https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BB3cXitFChs7fO&md5=7a83405de5789024fa841d0339b87f182D semiconducting materials for electronic and optoelectronic applications: potential and challengeKang, Sojung; Lee, Donghun; Kim, Jonghun; Capasso, Andrea; Kang, Hee Seong; Park, Jin-Woo; Lee, Chul-Ho; Lee, Gwan-Hyoung2D Materials (2020), 7 (2), 022003CODEN: DMATB7; ISSN:2053-1583. (IOP Publishing Ltd.)Two-dimensional (2D) semiconductors hold promises for electronic and optoelectronic applications due to their outstanding elec. and optical properties. Despite a short research history, a wide range of 'proof-of-concept' devices based on 2D materials have been demonstrated, highlighting their impact in advanced technol. Here we review the unique properties 2D semiconducting materials and their applications in terms of electronic and optoelectronic devices. We summarize all the engineering issues in 2D devices, including material quality, dielec., and contacts. We also discuss recent advances of 2D semiconductor devices in electronic and optoelectronic applications. This review would help to understand superior performance and multifunctions of 2D semiconductor devices and guide us toward new device applications of 2D semiconductors.
- 4Huang, H. H.; Fan, X.; Singh, D. J.; Zheng, W. T. Recent Progress of TMD Nanomaterials: Phase Transitions and Applications. Nanoscale 2020, 12, 1247– 1268, DOI: 10.1039/c9nr08313h4https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC1MXitlWrsrfI&md5=da9f12592cff1f26fdd2f4fdc7a4f030Recent progress of TMD nanomaterials: phase transitions and applicationsHuang, H. H.; Fan, Xiaofeng; Singh, David J.; Zheng, W. T.Nanoscale (2020), 12 (3), 1247-1268CODEN: NANOHL; ISSN:2040-3372. (Royal Society of Chemistry)Transition metal dichalcogenides (TMDs) show wide ranges of electronic properties ranging from semiconducting, semi-metallic to metallic due to their remarkable structural differences. To obtain 2D TMDs with specific properties, it is extremely important to develop particular strategies to obtain specific phase structures. Phase engineering is a traditional method to achieve transformation from one phase to another controllably. Control of such transformations enables the control of properties and access to a range of properties, otherwise inaccessible. Then extraordinary structural, electronic and optical properties lead to a broad range of potential applications. In this review, we introduce the various electronic properties of 2D TMDs and their polymorphs, and strategies and mechanisms for phase transitions, and phase transition kinetics. Moreover, the potential applications of 2D TMDs in energy storage and conversion, including electro/photocatalysts, batteries/supercapacitors and electronic devices, are also discussed. Finally, opportunities and challenges are highlighted. This review may further promote the development of TMD phase engineering and shed light on other two-dimensional materials of fundamental interest and with potential ranges of applications.
- 5Manzeli, S.; Ovchinnikov, D.; Pasquier, D.; Yazyev, O. V.; Kis, A. 2D Transition Metal Dichalcogenides. Nat. Rev. Mater. 2017, 2, 17033, DOI: 10.1038/natrevmats.2017.335https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC2sXhtVWmtr%252FO&md5=83d0f2b1adaae4e8cf09dceb3597f2da2D transition metal dichalcogenidesManzeli, Sajedeh; Ovchinnikov, Dmitry; Pasquier, Diego; Yazyev, Oleg V.; Kis, AndrasNature Reviews Materials (2017), 2 (2), 17033CODEN: NRMADL; ISSN:2058-8437. (Nature Publishing Group)A review. Graphene is very popular because of its many fascinating properties, but its lack of an electronic bandgap has stimulated the search for 2D materials with semiconducting character. Transition metal dichalcogenides (TMDCs), which are semiconductors of the type MX2, where M is a transition metal atom (such as Mo or W) and X is a chalcogen atom (such as S, Se or Te), provide a promising alternative. Because of its robustness, MoS2 is the most studied material in this family. TMDCs exhibit a unique combination of at.-scale thickness, direct bandgap, strong spin-orbit coupling and favorable electronic and mech. properties, which make them interesting for fundamental studies and for applications in high-end electronics, spintronics, optoelectronics, energy harvesting, flexible electronics, DNA sequencing and personalized medicine. In this Review, the methods used to synthesize TMDCs are examd. and their properties are discussed, with particular attention to their charge d. wave, superconductive and topol. phases. The use of TMCDs in nanoelectronic devices is also explored, along with strategies to improve charge carrier mobility, high frequency operation and the use of strain engineering to tailor their properties.
- 6Rasmussen, F. A.; Thygesen, K. S. Computational 2D Materials Database: Electronic Structure of Transition-Metal Dichalcogenides and Oxides. J. Phys. Chem. C 2015, 119, 13169– 13183, DOI: 10.1021/acs.jpcc.5b029506https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC2MXnsVeit7s%253D&md5=dfe0bb9fcee759b504e7410ccafa5badComputational 2D Materials Database: Electronic Structure of Transition-Metal Dichalcogenides and OxidesRasmussen, Filip A.; Thygesen, Kristian S.Journal of Physical Chemistry C (2015), 119 (23), 13169-13183CODEN: JPCCCK; ISSN:1932-7447. (American Chemical Society)We present a comprehensive first-principles study of the electronic structure of 51 semiconducting monolayer transition-metal dichalcogenides and -oxides in the 2H and 1T hexagonal phases. The quasiparticle (QP) band structures with spin-orbit coupling are calcd. in the G0W0 approxn., and comparison is made with different d. functional theory descriptions. Pitfalls related to the convergence of GW calcns. for two-dimensional (2D) materials are discussed together with possible solns. The monolayer band edge positions relative to vacuum are used to est. the band alignment at various heterostructure interfaces. The sensitivity of the band structures to the in-plane lattice const. is analyzed and rationalized in terms of the electronic structure. Finally, the q-dependent dielec. functions and effective electron and hole masses are obtained from the QP band structure and used as input to a 2D hydrogenic model to est. exciton binding energies. Throughout the paper we focus on trends and correlations in the electronic structure rather than detailed anal. of specific materials. All the computed data is available in an open database.
- 7Liu, Y.; Weiss, N. O.; Duan, X.; Cheng, H.-C.; Huang, Y.; Duan, X. Van Der Waals Heterostructures and Devices. Nat. Rev. Mater. 2016, 1, 16042, DOI: 10.1038/natrevmats.2016.427https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC2sXhtVerurc%253D&md5=e9ffeb120870fd2927ef2c6ff9da0d1dVan der Waals heterostructures and devicesLiu, Yuan; Weiss, Nathan O.; Duan, Xidong; Cheng, Hung-Chieh; Huang, Yu; Duan, XiangfengNature Reviews Materials (2016), 1 (9), 16042CODEN: NRMADL; ISSN:2058-8437. (Nature Publishing Group)Two-dimensional layered materials (2DLMs) have been a central focus of materials research since the discovery of graphene just over a decade ago. Each layer in 2DLMs consists of a covalently bonded, dangling-bond-free lattice and is weakly bound to neighboring layers by van der Waals interactions. This makes it feasible to isolate, mix and match highly disparate at. layers to create a wide range of van der Waals heterostructures (vdWHs) without the constraints of lattice matching and processing compatibility. Exploiting the novel properties in these vdWHs with diverse layering of metals, semiconductors or insulators, new designs of electronic devices emerge, including tunnelling transistors, barristors and flexible electronics, as well as optoelectronic devices, including photodetectors, photovoltaics and light-emitting devices with unprecedented characteristics or unique functionalities. We review the recent progress and challenges, and offer our perspective on the exploration of 2DLM-based vdWHs for future application in electronics and optoelectronics.
- 8Geim, A. K.; Grigorieva, I. V. Van Der Waals Heterostructures. Nature 2013, 499, 419– 425, DOI: 10.1038/nature123858https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC3sXhtFKnu7rN&md5=58b3fc8bf8d8e656719bfaa23ab0e99bVan der Waals heterostructuresGeim, A. K.; Grigorieva, I. V.Nature (London, United Kingdom) (2013), 499 (7459), 419-425CODEN: NATUAS; ISSN:0028-0836. (Nature Publishing Group)A review. Research on graphene and other two-dimensional at. crystals is intense and is likely to remain one of the leading topics in condensed matter physics and materials science for many years. Looking beyond this field, isolated at. planes can also be reassembled into designer heterostructures made layer by layer in a precisely chosen sequence. The first, already remarkably complex, such heterostructures (often referred to as van der Waals') have recently been fabricated and investigated, revealing unusual properties and new phenomena. Here we review this emerging research area and identify possible future directions. With steady improvement in fabrication techniques and using graphene's springboard, van der Waals heterostructures should develop into a large field of their own.
- 9Li, C.; Cao, Q.; Wang, F.; Xiao, Y.; Li, Y.; Delaunay, J.-J.; Zhu, H. Engineering Graphene and TMDs Based Van Der Waals Heterostructures for Photovoltaic and Photoelectrochemical Solar Energy Conversion. Chem. Soc. Rev. 2018, 47, 4981– 5037, DOI: 10.1039/c8cs00067k9https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC1cXptValsLc%253D&md5=96490412c2c6cf9ff436aaaa83a871fcEngineering graphene and TMDs based van der Waals heterostructures for photovoltaic and photoelectrochemical solar energy conversionLi, Changli; Cao, Qi; Wang, Faze; Xiao, Yequan; Li, Yanbo; Delaunay, Jean-Jacques; Zhu, HongweiChemical Society Reviews (2018), 47 (13), 4981-5037CODEN: CSRVBR; ISSN:0306-0012. (Royal Society of Chemistry)Graphene and two-dimensional (2D) transition metal dichalcogenides (TMDs) have attracted significant interest due to their unique properties that cannot be obtained in their bulk counterparts. These atomically thin 2D materials have demonstrated strong light-matter interactions, tunable optical bandgap structures and unique structural and elec. properties, rendering possible the high conversion efficiency of solar energy with a minimal amt. of active absorber material. The isolated 2D monolayer can be stacked into arbitrary van der Waals (vdWs) heterostructures without the need to consider lattice matching. Several combinations of 2D/3D and 2D/2D materials have been assembled to create vdWs heterojunctions for photovoltaic (PV) and photoelectrochem. (PEC) energy conversion. However, the complex, less-constrained, and more environmentally vulnerable interface in a vdWs heterojunction is different from that of a conventional, epitaxially grown heterojunction, engendering new challenges for surface and interface engineering. In this review, the physics of band alignment, the chem. of surface modification and the behavior of photoexcited charge transfer at the interface during PV and PEC processes will be discussed. We will present a survey of the recent progress and challenges of 2D/3D and 2D/2D vdWs heterojunctions, with emphasis on their applicability to PV and PEC devices. Finally, we will discuss emerging issues yet to be explored for 2D materials to achieve high solar energy conversion efficiency and possible strategies to improve their performance.
- 10Azadmanjiri, J.; Srivastava, V. K.; Kumar, P.; Sofer, Z.; Min, J.; Gong, J. Graphene-Supported 2D Transition Metal Dichalcogenide Van Der Waals Heterostructures. Appl. Mater. Today 2020, 19, 100600, DOI: 10.1016/j.apmt.2020.100600There is no corresponding record for this reference.
- 11Peng, Q.; Wang, Z.; Sa, B.; Wu, B.; Sun, Z. Electronic Structures and Enhanced Optical Properties of Blue Phosphorene/Transition Metal Dichalcogenides Van Der Waals Heterostructures. Sci. Rep. 2016, 6, 31994, DOI: 10.1038/srep3199411https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC28XhsVWmsrzK&md5=07a6bf6ea402c3871becc2154c669fe1Electronic structures and enhanced optical properties of blue phosphorene/transition metal dichalcogenides van der Waals heterostructuresPeng, Qiong; Wang, Zhenyu; Sa, Baisheng; Wu, Bo; Sun, ZhimeiScientific Reports (2016), 6 (), 31994CODEN: SRCEC3; ISSN:2045-2322. (Nature Publishing Group)As a fast emerging topic, van der Waals (vdW) heterostructures have been proposed to modify two-dimensional layered materials with desired properties, thus greatly extending the applications of these materials. In this work, the stacking characteristics, electronic structures, band edge alignments, charge d. distributions and optical properties of blue phosphorene/transition metal dichalcogenides (BlueP/TMDs) vdW heterostructures were systematically studied based on vdW cor. d. functional theory. Interestingly, the valence band max. and conduction band min. are located in different parts of BlueP/MoSe2, BlueP/WS2 and BlueP/WSe2 heterostructures. The MoSe2, WS2 or WSe2 layer can be used as the electron donor and the BlueP layer can be used as the electron acceptor. We further found that the optical properties under visible-light irradn. of BlueP/TMDs vdW heterostructures are significantly improved. In particular, the predicted upper limit energy conversion efficiencies of BlueP/MoS2 and BlueP/MoSe2 heterostructures reach as large as 1.16% and 0.98%, resp., suggesting their potential applications in efficient thin-film solar cells and optoelectronic devices.
- 12Maniyar, A.; Choudhary, S. Visible Region Absorption in TMDs/phosphorene Heterostructures for Use in Solar Energy Conversion Applications. RSC Adv. 2020, 10, 31730– 31739, DOI: 10.1039/d0ra05810f12https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BB3cXhs1ygsbbL&md5=9e7ba70cb98588bd7155438025e109faVisible region absorption in TMDs/phosphorene heterostructures for use in solar energy conversion applicationsManiyar, Ashraf; Choudhary, SudhanshuRSC Advances (2020), 10 (53), 31730-31739CODEN: RSCACL; ISSN:2046-2069. (Royal Society of Chemistry)Heterostructures of pristine black phosphorene (P) with transition metal dichalcogenides (TMDs) monolayers of MoS2, MoSe2, MoTe2, WS2, and WSe2 are investigated using d. functional theory based simulations. The results suggest that individual MoS2, MoSe2, MoTe2, WS2, WSe2, and black phosphorene have high absorption in some portions of the visible region (∼390-430 nm) and in the entire UV region. All the heterostructures results into red shift phenomena where absorption peaks are seen to shift to lower energies of the spectrum. The absorption coeff. is seen to increase with the wavelength and appears to be shifted towards the red end of the spectrum. High absorption is also obsd. in the entire visible region (λ ∼ 410 to 780 nm) of the spectrum for all heterostructures. This high absorption in the desired visible range may find many potential applications for the heterostructure, such as in the fabrication of optoelectronic devices and solar cells. The refractive index and dielec. const. of the heterostructure are also calcd. and are found to be in line with trends in dielec. const. Furthermore, it is obsd. that most of the resultant heterostructures have type-II band alignment which is ideal for solar energy conversion and optoelectronic applications.
- 13Latini, S.; Winther, K. T.; Olsen, T.; Thygesen, K. S. Interlayer Excitons and Band Alignment in MoS2/hBN/WSe2 Van Der Waals Heterostructures. Nano Lett. 2017, 17, 938– 945, DOI: 10.1021/acs.nanolett.6b0427513https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC28XitFGgtbzN&md5=92072d47e394c0f1a00a0ace67147ae9Interlayer Excitons and Band Alignment in MoS2/hBN/WSe2 van der Waals HeterostructuresLatini, Simone; Winther, Kirsten T.; Olsen, Thomas; Thygesen, Kristian S.Nano Letters (2017), 17 (2), 938-945CODEN: NALEFD; ISSN:1530-6984. (American Chemical Society)Van der Waals heterostructures (vdWH) are ideal systems for exploring light-matter interactions at the at. scale. In particular, structures with a type-II band alignment can yield detailed insight into carrier-photon conversion processes, which are central to, for example, solar cells and light-emitting diodes. An important first step in describing such processes is to obtain the energies of the interlayer exciton states existing at the interface. Here we present a general first-principles method to compute the electronic quasi-particle (QP) band structure and excitonic binding energies of incommensurate vdWHs. The method combines our quantum electrostatic heterostructure (QEH) model for obtaining the dielec. function with the many-body GW approxn. and a generalized 2D Mott-Wannier exciton model. We calc. the level alignment together with intra- and interlayer exciton binding energies of bilayer MoS2/WSe2 with and without intercalated hBN layers, finding excellent agreement with exptl. photoluminescence spectra. A comparison to d. functional theory calcns. demonstrates the crucial role of self-energy and electron-hole interaction effects.
- 14Jadczak, J.; Kutrowska-Girzycka, J.; Bieniek, M.; Kazimierczuk, T.; Kossacki, P.; Schindler, J. J.; Debus, J.; Watanabe, K.; Taniguchi, T.; Ho, C. H.; Wójs, A.; Hawrylak, P.; Bryja, L. Probing Negatively Charged and Neutral Excitons in MoS2/hBN and hBN/MoS2/hBN Van Der Waals Heterostructures. Nanotechnology 2021, 32, 145717, DOI: 10.1088/1361-6528/abd50714https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BB3MXnt1Ghtb4%253D&md5=11a75d50635698ef4c88b95efb1a2493Probing negatively charged and neutral excitons in MoS2/hBN and hBN/MoS2/hBN van der Waals heterostructuresJadczak, J.; Kutrowska-Girzycka, J.; Bieniek, M.; Kazimierczuk, T.; Kossacki, P.; Schindler, J. J.; Debus, J.; Watanabe, K.; Taniguchi, T.; Ho, C. H.; Wojs, A.; Hawrylak, P.; Bryja, L.Nanotechnology (2021), 32 (14), 145717CODEN: NNOTER; ISSN:1361-6528. (IOP Publishing Ltd.)High-quality van der Waals heterostructures assembled from hBN-encapsulated monolayer transition metal dichalcogenides enable observations of subtle optical and spin-valley properties whose identification was beyond the reach of structures exfoliated directly on std. SiO2/Si substrates. Here, we describe different van der Waals heterostructures based on uncapped single-layer MoS2 stacked onto hBN layers of different thicknesses and hBN-encapsulated monolayers. Depending on the doping level, they reveal the fine structure of excitonic complexes, i.e. neutral and charged excitons. In the emission spectra of a particular MoS2/hBN heterostructure without an hBN cap we resolve two trion peaks, T1 and T2, energetically split by about 10 meV, resembling the pair of singlet and triplet trion peaks (TS and TT) in tungsten-based materials. The existence of these trion features suggests that monolayer MoS2 has a dark excitonic ground state, despite having a 'bright' single-particle arrangement of spin-polarized conduction bands. In addn., we show that the effective excitonic g-factor significantly depends on the electron concn. and reaches the lowest value of -2.47 for hBN-encapsulated structures, which reveals a nearly neutral doping regime. In the uncapped MoS2 structures, the excitonic g-factor varies from -1.15 to -1.39 depending on the thickness of the bottom hBN layer and decreases as a function of rising temp.
- 15Huo, N.; Yang, Y.; Li, J. Optoelectronics Based on 2D TMDs and Heterostructures. J. Semiconduct. 2017, 38, 031002, DOI: 10.1088/1674-4926/38/3/03100215https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC1cXjs1yksb8%253D&md5=9a019b914b2f648de9a99babeb0edcb7Optoelectronics based on 2D TMDs and heterostructuresHuo, Nengjie; Yang, Yujue; Li, JingboJournal of Semiconductors (2017), 38 (3), 031002/1-031002/9CODEN: JSOEB4; ISSN:1674-4926. (IOP Publishing Ltd.)2D materials including graphene and TMDs have proven interesting phys. properties and promising optoelectronic applications. We reviewed the growth, characterization and optoelectronics based on 2D TMDs and their heterostructures, and demonstrated their unique and high quality of performances. For example, we obsd. the large mobility, fast response and high photo-responsivity in MoS2, WS2 and WSe2 phototransistors, as well as the novel performances in vdW heterostructures such as the strong interlayer coupling, am-bipolar and rectifying behavior, and the obvious photovoltaic effect. It is being possible that 2D family materials could play an increasingly important role in the future nano- and opto-electronics, more even than traditional semiconductors such as silicon.
- 16Saha, D.; Varghese, A.; Lodha, S. Atomistic Modeling of Van Der Waals Heterostructures With Group-6 and Group-7 Monolayer Transition Metal Dichalcogenides for Near Infrared/Short-Wave Infrared Photodetection. ACS Appl. Nano Mater. 2020, 3, 820– 829, DOI: 10.1021/acsanm.9b0234216https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC1MXisVeksLfI&md5=288c77c725d33609a7fb9970073e4bbcAtomistic Modeling of van der Waals Heterostructures with Group-6 and Group-7 Monolayer Transition Metal Dichalcogenides for Near Infrared/Short-wave Infrared PhotodetectionSaha, Dipankar; Varghese, Abin; Lodha, SaurabhACS Applied Nano Materials (2020), 3 (1), 820-829CODEN: AANMF6; ISSN:2574-0970. (American Chemical Society)In this work, heterostructures formed with vertical stacking of two-dimensional (2D) layered materials are systematically studied. Considering near IR (NIR)/short-wave-IR (SWIR) photodetection, van der Waals (vdW) heterostructures with various possible combinations of group-6 and group-7 monolayer transition metal dichalcogenides (TMDs) are explored. Single-layer distorted 1T ReS2, being a dynamically stable semiconducting material, is adopted as the group-7 constituent. On the other hand, as group-6 constituents, five different semiconducting monolayer TMDs, viz., MoS2, WS2, MoSe2, WSe2, and MoTe2 have been chosen. A rational selection of group-6 TMDs based on intrinsic properties of individual materials as well as their heterointerfaces with single-layer ReS2 is demonstrated here to obtain type-II vdW heterostructures which can ensure efficient generation, sepn., and collection of charge carriers resulting in significant improvement in photodetection metrics.
- 17Furchi, M. M.; Höller, F.; Dobusch, L.; Polyushkin, D. K.; Schuler, S.; Mueller, T. Device Physics of Van Der Waals Heterojunction Solar Cells. npj 2D Mater. Appl. 2018, 2, 3, DOI: 10.1038/s41699-018-0049-3There is no corresponding record for this reference.
- 18Li, Y.; Chernikov, A.; Zhang, X.; Rigosi, A.; Hill, H. M.; van der Zande, A. M.; Chenet, D. A.; Shih, E.-M.; Hone, J.; Heinz, T. F. Measurement of the optical dielectric function of monolayer transition-metal dichalcogenides:MoS2,MoSe2,WS2, andWSe2. Phys. Rev. B: Condens. Matter Mater. Phys. 2014, 90, 205422, DOI: 10.1103/physrevb.90.20542218https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC2MXisVagu7c%253D&md5=2186b3bb163b48de841e67bff65b847cMeasurement of the optical dielectric function of monolayer transition-metal dichalcogenides: MoS2, MoSe2, WS2, and WSe2Li, Yilei; Chernikov, Alexey; Zhang, Xian; Rigosi, Albert; Hill, Heather M.; van der Zande, Arend M.; Chenet, Daniel A.; Shih, En-Min; Hone, James; Heinz, Tony F.Physical Review B: Condensed Matter and Materials Physics (2014), 90 (20), 205422/1-205422/6, 6 pp.CODEN: PRBMDO; ISSN:1098-0121. (American Physical Society)We report a detn. of the complex in-plane dielec. function of monolayers of four transition-metal dichalcogenides: MoS2, MoSe2, WS2, and WSe2, for photon energies from 1.5 to 3 eV. The results were obtained from reflection spectra using a Kramers-Kronig constrained variational anal. From the dielec. functions, we obtain the abs. absorbance of the monolayers. We also provide a comparison of the dielec. function for the monolayers with the corresponding bulk materials.
- 19Wurstbauer, U.; Miller, B.; Parzinger, E.; Holleitner, A. W. Light-matter interaction in transition metal dichalcogenides and their heterostructures. J. Phys. D: Appl. Phys. 2017, 50, 173001, DOI: 10.1088/1361-6463/aa5f8119https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC2sXhtV2ns7rF&md5=5272b491008dc0c34e5d19ecb60a717aLight-matter interaction in transition metal dichalcogenides and their heterostructuresWurstbauer, Ursula; Miller, Bastian; Parzinger, Eric; Holleitner, Alexander W.Journal of Physics D: Applied Physics (2017), 50 (17), 173001/1-173001/19CODEN: JPAPBE; ISSN:0022-3727. (IOP Publishing Ltd.)The investigation of two-dimensional (2D) van der Waals materials is a vibrant, fast-moving and still growing interdisciplinary area of research. These materials are truly 2D crystals with strong covalent in-plane bonds and weak van der Waals interaction between the layers, and have a variety of different electronic, optical and mech. properties. Transition metal dichalcogenides are a very prominent class of 2D materials, particularly the semiconducting subclass. Their properties include bandgaps in the near-IR to the visible range, decent charge carrier mobility together with high (photo-) catalytic and mech. stability, and exotic many-body phenomena. These characteristics make the materials highly attractive for both fundamental research as well as innovative device applications. Furthermore, the materials exhibit a strong light-matter interaction, providing a high sunlight absorbance of up to 15% in the monolayer limit, strong scattering cross section in Raman expts., and access to excitonic phenomena in van der Waals heterostructures. This review focuses on the light-matter interaction in MoS2, WS2, MoSe2 and WSe2, which is dictated by the materials' complex dielec. functions, and on the multiplicity of studying the first-order phonon modes by Raman spectroscopy to gain access to several material properties such as doping, strain, defects and temp. 2D materials provide an interesting platform for stacking them into van der Waals heterostructures without the limitation of lattice mismatch, resulting in novel devices for applications but also to enable the study of exotic many-body interaction phenomena such as interlayer excitons. Future perspectives of semiconducting transition metal dichalcogenides and their heterostructures for applications in optoelectronic devices will be examd., and routes to study emergent fundamental problems and many-body quantum phenomena under excitations with photons will be discussed.
- 20Bernardi, M.; Palummo, M.; Grossman, J. C. Extraordinary Sunlight Absorption and One Nanometer Thick Photovoltaics Using Two-Dimensional Monolayer Materials. Nano Lett. 2013, 13, 3664– 3670, DOI: 10.1021/nl401544y20https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC3sXptFeit78%253D&md5=d1aedce5a44b1ffa5b3c15e306cbfad0Extraordinary sunlight absorption and one nanometer thick photovoltaics using two-dimensional monolayer materialsBernardi, Marco; Palummo, Maurizia; Grossman, Jeffrey C.Nano Letters (2013), 13 (8), 3664-3670CODEN: NALEFD; ISSN:1530-6984. (American Chemical Society)Graphene and monolayer transition metal dichalcogenides (TMDs) are promising materials for next-generation ultrathin optoelectronic devices. Although visually transparent, graphene is an excellent sunlight absorber, achieving 2.3% visible light absorbance in just 3.3 Å thickness. TMD monolayers also hold potential as sunlight absorbers, and may enable ultrathin photovoltaic (PV) devices due to their semiconducting character. In this work, we show that the three TMD monolayers MoS2, MoSe2, and WS2 can absorb up to 5-10% incident sunlight in a thickness of less than 1 nm, thus achieving 1 order of magnitude higher sunlight absorption than GaAs and Si. We further study PV devices based on just two stacked monolayers: (1) a Schottky barrier solar cell between MoS2 and graphene and (2) an excitonic solar cell based on a MoS2/WS2 bilayer. We demonstrate that such 1 nm thick active layers can attain power conversion efficiencies of up to ∼1%, corresponding to approx. 1-3 orders of magnitude higher power densities than the best existing ultrathin solar cells. Our work shows that two-dimensional monolayer materials hold yet untapped potential for solar energy absorption and conversion at the nanoscale.
- 21Flöry, N.; Jain, A.; Bharadwaj, P.; Parzefall, M.; Taniguchi, T.; Watanabe, K.; Novotny, L. A WSe2/MoSe2 Heterostructure Photovoltaic Device. Appl. Phys. Lett. 2015, 107, 123106, DOI: 10.1063/1.493162121https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC2MXhsFGlurfP&md5=0dac8b619c115354367bcd1d511057d9A WSe2/MoSe2 heterostructure photovoltaic deviceFlory, Nikolaus; Jain, Achint; Bharadwaj, Palash; Parzefall, Markus; Taniguchi, Takashi; Watanabe, Kenji; Novotny, LukasApplied Physics Letters (2015), 107 (12), 123106/1-123106/4CODEN: APPLAB; ISSN:0003-6951. (American Institute of Physics)The authors report on the photovoltaic effect in a WSe2/MoSe2 heterojunction, demonstrating gate tunable current rectification with on/off ratios of over 104. Spatially resolved photocurrent maps show the photovoltaic effect to originate from the entire overlap region. Compared to WSe2/MoS2 heterostructures, the devices perform better at long wavelengths and yield higher quantum efficiencies, in agreement with Shockley-Queisser theory. (c) 2015 American Institute of Physics.
- 22National Renewable Energy Laboratory. Solar Spectra. http://rredc.nrel.gov/solar/spectra/am1.5/ (accessed 30 March 2021).There is no corresponding record for this reference.
- 23Andreani, L. C.; Bozzola, A.; Kowalczewski, P.; Liscidini, M.; Redorici, L. Silicon Solar Cells: Toward the Efficiency Limits. Adv. Phys.: X 2019, 4, 1548305, DOI: 10.1080/23746149.2018.154830523https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC1MXitFClsrfJ&md5=d15ff9b123a8a0cd6d3893059939765fSilicon solar cells: toward the efficiency limitsAndreani, Lucio Claudio; Bozzola, Angelo; Kowalczewski, Piotr; Liscidini, Marco; Redorici, LisaAdvances in Physics: X (2019), 4 (1), 1548305CODEN: APXDAR; ISSN:2374-6149. (Taylor & Francis Ltd.)Photovoltaic (PV) conversion of solar energy starts to give an appreciable contribution to power generation in many countries, with more than 90% of the global PV market relying on solar cells based on cryst. silicon (c-Si). The current efficiency record of c-Si solar cells is 26.7%, against an intrinsic limit of ∼29%. Current research and prodn. trends aim at increasing the efficiency, and reducing the cost, of industrial modules. In this paper, we review the main concepts and theor. approaches that allow calcg. the efficiency limits of c-Si solar cells as a function of silicon thickness. For a given material quality, the optimal thickness is detd. by a trade-off between the competing needs of high optical absorption (requiring a thicker absorbing layer) and of efficient carrier collection (best achieved by a thin silicon layer). The efficiency limits can be calcd. by solving the transport equations in the assumption of optimal (Lambertian) light trapping, which can be achieved by inserting proper photonic structures in the solar cell architecture. The effects of extrinsic (bulk and surface) recombinations on the conversion efficiency are discussed. We also show how the main conclusions and trends can be described using relatively simple analytic models. Prospects for overcoming the 29% limit by means of silicon/perovskite tandems are briefly discussed.
- 24Jariwala, D.; Davoyan, A. R.; Wong, J.; Atwater, H. A. Van Der Waals Materials for Atomically-Thin Photovoltaics: Promise and Outlook. ACS Photonics 2017, 4, 2962– 2970, DOI: 10.1021/acsphotonics.7b0110324https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC2sXhs12mtrrJ&md5=2e18bbd9e6d31ce05583657f365ee58cVan der Waals Materials for Atomically-Thin Photovoltaics: Promise and OutlookJariwala, Deep; Davoyan, Artur R.; Wong, Joeson; Atwater, Harry A.ACS Photonics (2017), 4 (12), 2962-2970CODEN: APCHD5; ISSN:2330-4022. (American Chemical Society)A review. Two-dimensional (2D) semiconductors provide a unique opportunity for optoelectronics due to their layered at. structure and electronic and optical properties. To date, a majority of the application-oriented research in this field was focused on field-effect electronics as well as photodetectors and light emitting diodes. Here the authors present a perspective on the use of 2D semiconductors for photovoltaic applications. Photonic device designs that enable light trapping in nm-thickness absorber layers, and the authors also outline schemes for efficient carrier transport and collection are discussed. Theor. ests. are provided of efficiency indicating that 2D semiconductors can indeed be competitive with and complementary to conventional photovoltaics, based on favorable energy bandgap, absorption, external radiative efficiency, along with recent exptl. demonstrations. Photonic and electronic design of 2D semiconductor photovoltaics represents a new direction for realizing ultrathin, efficient solar cells with applications ranging from conventional power generation to portable and ultralight solar power.
- 25Furuseth, S.; Selte, K.; Kjekshus, A.; Gronowitz, S.; Hoffman, R. A.; Westerdahl, A. Redetermined Crystal Structures of NiTe2, PdTe2, PtS2, PtSe2, and PtTe2. Acta Chem. Scand. 1965, 19, 257– 258, DOI: 10.3891/acta.chem.scand.19-025725https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADyaF2MXoslSgsw%253D%253D&md5=cbb8f2635ba286aede9251b559059f4fRedetermined crystal structure of NiTe2, PdTe2, PtS2, PtSe2, and PtTe2Furuseth, Sigrid; Selte, Kari; Kjekshus, ArneActa Chemica Scandinavica (1965), 19 (1), 257-8CODEN: ACHSE7; ISSN:0904-213X.X-ray powder photographs were made of samples of NiTe2, PdTe2, PtS2, PtSe2, and PtTe2. From the data a plot was prepd. giving the curves of P* vs. z. The min. in the curves for PdTe2, PtTe2, PtSe2, and NiTe2 fall very close to the ideal z value of 0.25. The curve for PtS2 is very flat over the range z = 0.20 to 0.25, but the min. occurs at ∼0.225. The flatness of the curve explains why Groenveld, et al. (CA 61, 1486h) did not observe the deviation.
- 26Hulliger, F. Electrical Properties of Some Nickel-Group Chalcogenides. J. Phys. Chem. Solids 1965, 26, 639– 645, DOI: 10.1016/0022-3697(65)90140-xThere is no corresponding record for this reference.
- 27Zhao, Y.; Qiao, J.; Yu, P.; Hu, Z.; Lin, Z.; Lau, S. P.; Liu, Z.; Ji, W.; Chai, Y. Extraordinarily Strong Interlayer Interaction in 2D Layered PtS2. Adv. Mater. 2016, 28, 2399– 2407, DOI: 10.1002/adma.20150457227https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC28XhslWmtbY%253D&md5=4260b0e49af191327b964ae09bed4fcfExtraordinarily strong interlayer interaction in 2D layered PtS2Zhao, Yuda; Qiao, Jingsi; Yu, Peng; Hu, Zhixin; Lin, Ziyuan; Lau, Shu Ping; Liu, Zheng; Ji, Wei; Chai, YangAdvanced Materials (Weinheim, Germany) (2016), 28 (12), 2399-2407CODEN: ADVMEW; ISSN:0935-9648. (Wiley-VCH Verlag GmbH & Co. KGaA)This study relates to exceptionally strong electronic hybridization of interlayer S atoms, denoted "covalent-like S...S quasibonding, leads to the dramatically decreased bandgap of PtS2 and induces the nearly isotropic in-plane and out-of-plane mech. interlayer coupling. These properties feature few-layered PtS2 , a promising electronic material with tunable bandgap and relatively high mobility. Their strong layer dependence allows us to construct functional devices by simply tuning the no. of the layers. In addn., studies reveal the effect of d -electron count on the strength of interlayer electronic and mech. interactions, shedding light on the search for novel functional TMDs beyond groups 4, 5, 6, and 7.
- 28Tang, C. Y.; Cheng, P. K.; Wang, X. Y.; Ma, S.; Long, H.; Tsang, Y. H. Size-Dependent Nonlinear Optical Properties of Atomically Thin PtS2 Nanosheet. Opt. Mater. 2020, 101, 109694, DOI: 10.1016/j.optmat.2020.10969428https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BB3cXisF2rs74%253D&md5=4d7534bc7fddd4d985e26af08c10eda2Size-dependent nonlinear optical properties of atomically thin PtS2 nanosheetTang, Chun Yin; Cheng, Ping Kwong; Wang, Xin Yu; Ma, Sainan; Long, Hui; Tsang, Yuen HongOptical Materials (Amsterdam, Netherlands) (2020), 101 (), 109694CODEN: OMATET; ISSN:0925-3467. (Elsevier B.V.)To manipulate the nonlinear optical absorption (NOA) properties of layered two dimensional (2D) materials by simple and cost-effective methods is an attractive research topic as the NOA properties can be further optimized for various potential applications, such as compact optical switchers, pulsed laser generation, optical limiters, and biosensors. In this work, the NOA response of the novel group 10 transition metal dichalcogenide (TMD), platinum disulfide (PtS2) is investigated with respect to different PtS2 flakes size and thickness for the first time. Four PtS2- NMP suspensions with modified size and thickness distribution were successfully fabricated. The av. flake size and thickness ranged from about 565 nm to 110 nm and 30 nm-10 nm, resp. Z-scan measurement shows that the NOA response of PtS2 depends heavily on the flake size and thickness. As the layer thickness and lateral size of the PtS2 nanosheets reduced, the widened bandgap and increased active nanosheet edges will facilitate the photon absorption and lead to an enhancement of the RSA effect. However, sustained elevation of the RSA effect will reach a satn. threshold, and the RSA response will become weaker afterwards. A variation of the NOA performance from an initial weakening of RSA response, and followed by switching to saturable absorption (SA) is obsd. in the Z-scan test as the flake size and thickness become lower from S3000 to S9000 PtS2 samples. This work has demonstrated a significant modification of NOA properties of the PtS2, which can further be utilized in various applications.
- 29Miró, P.; Ghorbani-Asl, M.; Heine, T. Two Dimensional Materials Beyond MoS2: Noble-Transition-Metal Dichalcogenides. Angew. Chem., Int. Ed. 2014, 53, 3015– 3018, DOI: 10.1002/anie.20130928029https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC2cXivVemsLs%253D&md5=1bb89658871111cc950f4a76bb793be9Two Dimensional Materials Beyond MoS2: Noble-Transition-Metal DichalcogenidesMiro, Pere; Ghorbani-Asl, Mahdi; Heine, ThomasAngewandte Chemie, International Edition (2014), 53 (11), 3015-3018CODEN: ACIEF5; ISSN:1433-7851. (Wiley-VCH Verlag GmbH & Co. KGaA)The structure and electronic structure of layered noble-transition-metal dichalcogenides MX2 (M = Pt and Pd, and chalcogenides X = S, Se, and Te) were studied by periodic d. functional theory (DFT) calcns. The MS2 monolayers are indirect band-gap semiconductors whereas the MSe2 and MTe2 analogs show significantly smaller band gap and can even become semimetallic or metallic materials. Under mech. strain these MX2 materials become quasi-direct band-gap semiconductors. The mech.-deformation and electron-transport properties of these materials indicate their potential application in flexible nanoelectronics.
- 30Wang, Y.; Li, Y.; Chen, Z. Not your familiar two dimensional transition metal disulfide: structural and electronic properties of the PdS2monolayer. J. Mater. Chem. C 2015, 3, 9603, DOI: 10.1039/c5tc01345c30https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC2MXhtlGrsrvI&md5=3cf04c34780baa381b06e3ea1e7edc37Not your familiar two dimensional transition metal disulfide: structural and electronic properties of the PdS2 monolayerWang, Yu; Li, Yafei; Chen, ZhongfangJournal of Materials Chemistry C: Materials for Optical and Electronic Devices (2015), 3 (37), 9603-9608CODEN: JMCCCX; ISSN:2050-7534. (Royal Society of Chemistry)By means of d. functional theory (DFT) computations, we theor. investigated a novel two-dimensional (2D) transition metal disulfide (TMD), namely the PdS2 monolayer. Distinguished from other 2D TMDs which adopt the ordinary 2H or 1T configuration, the PdS2 monolayer presents rather unique structural properties: each Pd atom binds to four S atoms in the same plane, and two neighboring S atoms can form a covalent S-S bond. The hybrid HSE06 DFT computations demonstrated that the PdS2 monolayer is semiconducting with an indirect band gap of 1.60 eV, which can be effectively reduced by employing a uniaxial or biaxial tensile strain. Esp., PdS2 has rather large hole and electron mobilities. Our results suggest that the PdS2 monolayer is rather promising for future electronics and optoelectronics.
- 31Onida, G.; Reining, L.; Rubio, A. Electronic excitations: density-functional versus many-body Green’s-function approaches. Rev. Mod. Phys. 2002, 74, 601– 659, DOI: 10.1103/revmodphys.74.60131https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BD38Xlt1ymsL0%253D&md5=904c22dc306e014cab96b27d8d971951Electronic excitations: density-functional versus many-body Green's-function approachesOnida, Giovanni; Reining, Lucia; Rubio, AngelReviews of Modern Physics (2002), 74 (2), 601-659CODEN: RMPHAT; ISSN:0034-6861. (American Physical Society)A review. Electronic excitations lie at the origin of most of the commonly measured spectra. However, the 1st-principles computation of excited states requires a larger effort than ground-state calcns., which can be very efficiently carried out within d.-functional theory. However, two theor. and computational tools have come to prominence for the description of electronic excitations. One of them, many-body perturbation theory, is based on a set of Green's-function equations, starting with a 1-electron propagator and considering the electron-hole Green's function for the response. Key ingredients are the electron's self-energy Σ and the electron-hole interaction. A good approxn. for Σ was obtained with Hedin's GW approach, using d.-functional theory as a zero-order soln. First-principles GW calcns. for real systems were successfully carried out since the 1980s. Similarly, the electron-hole interaction is well described by the Bethe-Salpeter equation, via a functional deriv. of Σ. An alternative approach to calcg. electronic excitations is the time-dependent d.-functional theory (TDDFT), which offers the important practical advantage of a dependence on d. rather than on multivariable Green's functions. This approach leads to a screening equation similar to the Bethe-Salpeter one, but with a two-point, rather than a four-point, interaction kernel. At present, the simple adiabatic local-d. approxn. gave promising results for finite systems, but has significant deficiencies in the description of absorption spectra in solids, leading to wrong excitation energies, the absence of bound excitonic states, and appreciable distortions of the spectral line shapes. The search for improved TDDFT potentials and kernels is hence a subject of increasing interest. It can be addressed within the framework of many-body perturbation theory: in fact, both the Green's functions and the TDDFT approaches profit from mutual insight. This review compares the theor. and practical aspects of the two approaches and their specific numerical implementations, and presents an overview of accomplishments and work in progress.
- 32Martin, R.; Reining, L.; Ceperley, D. Interacting Electrons: Theory and Computational Approaches; Cambridge University Press, 2016.There is no corresponding record for this reference.
- 33Giannozzi, P.; Baroni, S.; Bonini, N.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Chiarotti, G. L.; Cococcioni, M.; Dabo, I.; Dal Corso, A.; de Gironcoli, S.; Fabris, S.; Fratesi, G.; Gebauer, R.; Gerstmann, U.; Gougoussis, C.; Kokalj, A.; Lazzeri, M.; Martin-Samos, L.; Marzari, N.; Mauri, F.; Mazzarello, R.; Paolini, S.; Pasquarello, A.; Paulatto, L.; Sbraccia, C.; Scandolo, S.; Sclauzero, G.; Seitsonen, A. P.; Smogunov, A.; Umari, P.; Wentzcovitch, R. M. QUANTUM ESPRESSO: A Modular and Open-Source Software Project for Quantum Simulations of Materials. J. Phys.: Condens. Matter 2009, 21, 395502, DOI: 10.1088/0953-8984/21/39/39550233https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A280%3ADC%252BC3Mjltl2lug%253D%253D&md5=da053fa748721b6b381051a20e7a7f53QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materialsGiannozzi Paolo; Baroni Stefano; Bonini Nicola; Calandra Matteo; Car Roberto; Cavazzoni Carlo; Ceresoli Davide; Chiarotti Guido L; Cococcioni Matteo; Dabo Ismaila; Dal Corso Andrea; de Gironcoli Stefano; Fabris Stefano; Fratesi Guido; Gebauer Ralph; Gerstmann Uwe; Gougoussis Christos; Kokalj Anton; Lazzeri Michele; Martin-Samos Layla; Marzari Nicola; Mauri Francesco; Mazzarello Riccardo; Paolini Stefano; Pasquarello Alfredo; Paulatto Lorenzo; Sbraccia Carlo; Scandolo Sandro; Sclauzero Gabriele; Seitsonen Ari P; Smogunov Alexander; Umari Paolo; Wentzcovitch Renata MJournal of physics. Condensed matter : an Institute of Physics journal (2009), 21 (39), 395502 ISSN:.QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). The acronym ESPRESSO stands for opEn Source Package for Research in Electronic Structure, Simulation, and Optimization. It is freely available to researchers around the world under the terms of the GNU General Public License. QUANTUM ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively parallel architectures, and a great effort being devoted to user friendliness. QUANTUM ESPRESSO is evolving towards a distribution of independent and interoperable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.
- 34Giannozzi, P.; Andreussi, O.; Brumme, T.; Bunau, O.; Buongiorno Nardelli, M.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Cococcioni, M.; Colonna, N.; Carnimeo, I.; Dal Corso, A.; de Gironcoli, S.; Delugas, P.; DiStasio, R. A.; Ferretti, A.; Floris, A.; Fratesi, G.; Fugallo, G.; Gebauer, R.; Gerstmann, U.; Giustino, F.; Gorni, T.; Jia, J.; Kawamura, M.; Ko, H.-Y.; Kokalj, A.; Küçükbenli, E.; Lazzeri, M.; Marsili, M.; Marzari, N.; Mauri, F.; Nguyen, N. L.; Nguyen, H.-V.; Otero-de-la-Roza, A.; Paulatto, L.; Poncé, S.; Rocca, D.; Sabatini, R.; Santra, B.; Schlipf, M.; Seitsonen, A. P.; Smogunov, A.; Timrov, I.; Thonhauser, T.; Umari, P.; Vast, N.; Wu, X.; Baroni, S. Advanced Capabilities for Materials Modelling With Quantum ESPRESSO. J. Phys.: Condens. Matter 2017, 29, 465901, DOI: 10.1088/1361-648x/aa8f7934https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC1cXntF2hsr0%253D&md5=17e46e5ac155b511f12deaeff078cc6dAdvanced capabilities for materials modelling with QUANTUM ESPRESSOGiannozzi, P.; Andreussi, O.; Brumme, T.; Bunau, O.; Buongiorno Nardelli, M.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Cococcioni, M.; Colonna, N.; Carnimeo, I.; Dal Corso, A.; de Gironcoli, S.; Delugas, P.; Di Stasio, R. A., Jr.; Ferretti, A.; Floris, A.; Fratesi, G.; Fugallo, G.; Gebauer, R.; Gerstmann, U.; Giustino, F.; Gorni, T.; Jia, J.; Kawamura, M.; Ko, H.-Y.; Kokalj, A.; Kucukbenli, E.; Lazzeri, M.; Marsili, M.; Marzari, N.; Mauri, F.; Nguyen, N. L.; Nguyen, H.-V.; Otero-de-la-Roza, A.; Paulatto, L.; Ponce, S.; Rocca, D.; Sabatini, R.; Santra, B.; Schlipf, M.; Seitsonen, A. P.; Smogunov, A.; Timrov, I.; Thonhauser, T.; Umari, P.; Vast, N.; Wu, X.; Baroni, S.Journal of Physics: Condensed Matter (2017), 29 (46), 465901/1-465901/30CODEN: JCOMEL; ISSN:0953-8984. (IOP Publishing Ltd.)QUANTUM ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on d.-functional theory, d.-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave approaches. QUANTUM ESPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement their ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.
- 35Giannozzi, P.; Baseggio, O.; Bonfà, P.; Brunato, D.; Car, R.; Carnimeo, I.; Cavazzoni, C.; de Gironcoli, S.; Delugas, P.; Ferrari Ruffino, F.; Ferretti, A.; Marzari, N.; Timrov, I.; Urru, A.; Baroni, S. QuantumESPRESSO toward the exascale. J. Chem. Phys. 2020, 152, 154105, DOI: 10.1063/5.000508235https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BB3cXnsV2ms7c%253D&md5=ea56cd9e30b3718b86b1ec5de0f208d0QUANTUM ESPRESSO toward the exascaleGiannozzi, Paolo; Baseggio, Oscar; Bonfa, Pietro; Brunato, Davide; Car, Roberto; Carnimeo, Ivan; Cavazzoni, Carlo; de Gironcoli, Stefano; Delugas, Pietro; Ferrari Ruffino, Fabrizio; Ferretti, Andrea; Marzari, Nicola; Timrov, Iurii; Urru, Andrea; Baroni, StefanoJournal of Chemical Physics (2020), 152 (15), 154105CODEN: JCPSA6; ISSN:0021-9606. (American Institute of Physics)A review. QUANTUM ESPRESSO is an open-source distribution of computer codes for quantum-mech. materials modeling, based on d.-functional theory, pseudopotentials, and plane waves, and renowned for its performance on a wide range of hardware architectures, from laptops to massively parallel computers, as well as for the breadth of its applications. In this paper, we present a motivation and brief review of the ongoing effort to port QUANTUM ESPRESSO onto heterogeneous architectures based on hardware accelerators, which will overcome the energy constraints that are currently hindering the way toward exascale computing. (c) 2020 American Institute of Physics.
- 36Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple. Phys. Rev. Lett. 1996, 77, 3865– 3868, DOI: 10.1103/physrevlett.77.386536https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADyaK28XmsVCgsbs%253D&md5=55943538406ee74f93aabdf882cd4630Generalized gradient approximation made simplePerdew, John P.; Burke, Kieron; Ernzerhof, MatthiasPhysical Review Letters (1996), 77 (18), 3865-3868CODEN: PRLTAO; ISSN:0031-9007. (American Physical Society)Generalized gradient approxns. (GGA's) for the exchange-correlation energy improve upon the local spin d. (LSD) description of atoms, mols., and solids. We present a simple derivation of a simple GGA, in which all parameters (other than those in LSD) are fundamental consts. Only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked. Improvements over PW91 include an accurate description of the linear response of the uniform electron gas, correct behavior under uniform scaling, and a smoother potential.
- 37Hamann, D. Optimized Norm-Conserving Vanderbilt Pseudopotentials. Phys. Rev. B: Condens. Matter Mater. Phys. 2013, 88, 085117, DOI: 10.1103/physrevb.88.08511737https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC3sXhsF2kt77J&md5=c1a65d8ae5ea249632f801f620a2f6afOptimized norm-conserving Vanderbilt pseudopotentialsHamann, D. R.Physical Review B: Condensed Matter and Materials Physics (2013), 88 (8), 085117/1-085117/10CODEN: PRBMDO; ISSN:1098-0121. (American Physical Society)Fully nonlocal two-projector norm-conserving pseudopotentials are shown to be compatible with a systematic approach to the optimization of convergence with the size of the plane-wave basis. A reformulation of the optimization is developed, including the ability to apply it to pos.-energy at. scattering states and to enforce greater continuity in the pseudopotential. The generalization of norm conservation to multiple projectors is reviewed and recast for the present purposes. Comparisons among the results of all-electron and one- and two-projector norm-conserving pseudopotential calcns. of lattice consts. and bulk moduli are made for a group of solids chosen to represent a variety of types of bonding and a sampling of the periodic table.
- 38Monkhorst, H. J.; Pack, J. D. Special Points for Brillouin-Zone Integrations. Phys. Rev. B: Condens. Matter Mater. Phys. 1976, 13, 5188– 5192, DOI: 10.1103/physrevb.13.5188There is no corresponding record for this reference.
- 39Corso, A. D.; Conte, A. M. Spin-Orbit Coupling With Ultrasoft Pseudopotentials: Application to Au and Pt. Phys. Rev. B: Condens. Matter Mater. Phys. 2005, 71, 115106, DOI: 10.1103/physrevb.71.115106There is no corresponding record for this reference.
- 40Marsili, M.; Molina-Sánchez, A.; Palummo, M.; Sangalli, D.; Marini, A. Spinorial formulation of the GW -BSE equations and spin properties of excitons in two-dimensional transition metal dichalcogenides. Phys. Rev. B 2021, 103, 155152, DOI: 10.1103/physrevb.103.15515240https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BB3MXhtVyitLbK&md5=585aee47484c26fb57ce792c35afd0f4Spinorial formulation of the GW-BSE equations and spin properties of excitons in two-dimensional transition metal dichalcogenidesMarsili, Margherita; Molina-Sanchez, Alejandro; Palummo, Maurizia; Sangalli, Davide; Marini, AndreaPhysical Review B (2021), 103 (15), 155152CODEN: PRBHB7; ISSN:2469-9969. (American Physical Society)In many paradigmatic materials, such as transition metal dichalcogenides, the role played by the spin degrees of freedom is as important as the one played by the electron-electron interaction. Thus an accurate treatment of the two effects and of their interaction is necessary for an accurate and predictive study of the optical and electronic properties of these materials. Despite the fact that the GW-BSE approach correctly accounts for electronic correlations, the spin-orbit coupling effect is often neglected or treated perturbatively. Recently, spinorial formulations of GW-BSE have become available in different flavors in material-science codes. However, an accurate validation and comparison of different approaches is still missing. In this work, we go through the derivation of the noncollinear GW-BSE approach. The scheme is applied to transition metal dichalcogenides comparing the perturbative and full spinorial approaches. Our calcns. reveal that dark-bright exciton splittings are generally improved when the spin-orbit coupling is included nonperturbatively. The exchange-driven intravalley mixing between the A and B excitons is found to play a role for Mo-based systems, being esp. strong in the case of MoSe2. We finally compute the excitonic spin and use it to sharply analyze the spinorial properties of transition metal dichalcogenide excitonic states.
- 41Grimme, S. Semiempirical GGA-type Density Functional Constructed With a Long-Range Dispersion Correction. J. Comput. Chem. 2006, 27, 1787– 1799, DOI: 10.1002/jcc.2049541https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BD28XhtFenu7bO&md5=0b4aa16bebc3a0a2ec175d4b161ab0e4Semiempirical GGA-type density functional constructed with a long-range dispersion correctionGrimme, StefanJournal of Computational Chemistry (2006), 27 (15), 1787-1799CODEN: JCCHDD; ISSN:0192-8651. (John Wiley & Sons, Inc.)A new d. functional (DF) of the generalized gradient approxn. (GGA) type for general chem. applications termed B97-D is proposed. It is based on Becke's power-series ansatz from 1997 and is explicitly parameterized by including damped atom-pairwise dispersion corrections of the form C6·R-6. A general computational scheme for the parameters used in this correction has been established and parameters for elements up to xenon and a scaling factor for the dispersion part for several common d. functionals (BLYP, PBE, TPSS, B3LYP) are reported. The new functional is tested in comparison with other GGAs and the B3LYP hybrid functional on std. thermochem. benchmark sets, for 40 noncovalently bound complexes, including large stacked arom. mols. and group II element clusters, and for the computation of mol. geometries. Further cross-validation tests were performed for organometallic reactions and other difficult problems for std. functionals. In summary, it is found that B97-D belongs to one of the most accurate general purpose GGAs, reaching, for example for the G97/2 set of heat of formations, a mean abs. deviation of only 3.8 kcal mol-1. The performance for noncovalently bound systems including many pure van der Waals complexes is exceptionally good, reaching on the av. CCSD(T) accuracy. The basic strategy in the development to restrict the d. functional description to shorter electron correlation lengths scales and to describe situations with medium to large interat. distances by damped C6·R-6 terms seems to be very successful, as demonstrated for some notoriously difficult reactions. As an example, for the isomerization of larger branched to linear alkanes, B97-D is the only DF available that yields the right sign for the energy difference. From a practical point of view, the new functional seems to be quite robust and it is thus suggested as an efficient and accurate quantum chem. method for large systems where dispersion forces are of general importance.
- 42Marini, A.; Hogan, C.; Grüning, M.; Varsano, D. Yambo: An Ab Initio Tool for Excited State Calculations. Comput. Phys. Commun. 2009, 180, 1392, DOI: 10.1016/j.cpc.2009.02.00342https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BD1MXovFyjtL8%253D&md5=b5cb3b8091cd93a51468b7cfda5c595dYambo: An ab initio tool for excited state calculationsMarini, Andrea; Hogan, Conor; Gruening, Myrta; Varsano, DanieleComputer Physics Communications (2009), 180 (8), 1392-1403CODEN: CPHCBZ; ISSN:0010-4655. (Elsevier B.V.)Yambo is an ab initio code for calcg. quasiparticle energies and optical properties of electronic systems within the framework of many-body perturbation theory and time-dependent d. functional theory. Quasiparticle energies are calcd. within the GW approxn. for the self-energy. Optical properties are evaluated either by solving the Bethe-Salpeter equation or by using the adiabatic local d. approxn. is a plane-wave code that, although particularly suited for calcns. of periodic bulk systems, has been applied to a large variety of phys. systems. relies on efficient numerical techniques devised to treat systems with reduced dimensionality, or with a large no. of degrees of freedom. The code has a user-friendly command-line based interface, flexible I/O procedures and is interfaced to several publicly available d. functional ground-state codes.
- 43Sangalli, D.; Ferretti, A.; Miranda, H.; Attaccalite, C.; Marri, I.; Cannuccia, E.; Melo, P.; Marsili, M.; Paleari, F.; Marrazzo, A.; Prandini, G.; Bonfà, P.; Atambo, M. O.; Affinito, F.; Palummo, M.; Molina-Sánchez, A.; Hogan, C.; Grüning, M.; Varsano, D.; Marini, A. Many-Body Perturbation Theory Calculations Using the Yambo Code. J. Phys.: Condens. Matter 2019, 31, 325902, DOI: 10.1088/1361-648x/ab15d043https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC1MXhsFOhtLvJ&md5=c91ed14b99884389d684c5ef2023ec51Many-body perturbation theory calculations using the yambo codeSangalli, D.; Ferretti, A.; Miranda, H.; Attaccalite, C.; Marri, I.; Cannuccia, E.; Melo, P.; Marsili, M.; Paleari, F.; Marrazzo, A.; Prandini, G.; Bonfa, P.; Atambo, M. O.; Affinito, F.; Palummo, M.; Molina-Sanchez, A.; Hogan, C.; Gruning, M.; Varsano, D.; Marini, A.Journal of Physics: Condensed Matter (2019), 31 (32), 325902CODEN: JCOMEL; ISSN:0953-8984. (IOP Publishing Ltd.)Yambo is an open source project aimed at studying excited state properties of condensed matter systems from first principles using many-body methods. As input, yambo requires ground state electronic structure data as computed by d. functional theory codes such as Quantum ESPRESSO and Abinit. yambo's capabilities include the calcn. of linear response quantities (both independent-particle and including electron-hole interactions), quasi-particle corrections based on the GW formalism, optical absorption, and other spectroscopic quantities. Here we describe recent developments ranging from the inclusion of important but oft-neglected phys. effects such as electron-phonon interactions to the implementation of a real-time propagation scheme for simulating linear and non-linear optical properties. Improvements to numerical algorithms and the user interface are outlined. Particular emphasis is given to the new and efficient parallel structure that makes it possible to exploit modern high performance computing architectures. Finally, we demonstrate the possibility to automate workflows by interfacing with the yambopy and AiiDA software tools.
- 44Godby, R. W.; Needs, R. J. Metal-Insulator Transition in Kohn-Sham Theory and Quasiparticle Theory. Phys. Rev. Lett. 1989, 62, 1169– 1172, DOI: 10.1103/physrevlett.62.116944https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A280%3ADC%252BC2sfosFSntQ%253D%253D&md5=69121fd8fd0b637164dd42481d194086Metal-insulator transition in Kohn-Sham theory and quasiparticle theoryGodby; NeedsPhysical review letters (1989), 62 (10), 1169-1172 ISSN:.There is no expanded citation for this reference.
- 45Rojas, H. N.; Godby, R. W.; Needs, R. J. Space-Time Method forAb InitioCalculations of Self-Energies and Dielectric Response Functions of Solids. Phys. Rev. Lett. 1995, 74, 1827– 1830, DOI: 10.1103/physrevlett.74.182745https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADyaK2MXktFans7Y%253D&md5=1f08b26b39726bb1e5771aa03110adceSpace-time method for ab initio calculations of self-energies and dielectric response functions of solidsRojas, H. N.; Godby, R. W.; Needs, R. J.Physical Review Letters (1995), 74 (10), 1827-30CODEN: PRLTAO; ISSN:0031-9007. (American Physical Society)The authors present a new method for efficient, accurate calcns. of many-body properties of periodic systems. The main features are (i) use of a real-space/imaginary-time representation, (ii) avoidance of any model form for the screened interaction W, (iii) exact sepn. of W and the self-energy Σ into short- and long-ranged parts, and (iv) the use of novel anal. continuation techniques in the energy domain. The computer time scales approx. linearly with system size. The authors give results for jellium and Si, including the spectral function of Si obtained from the Dyson equation.
- 46Bruneval, F.; Gonze, X. Accurate GW Self-Energies in a Plane-Wave Basis Using Only a Few Empty States: Towards Large Systems. Phys. Rev. B: Condens. Matter Mater. Phys. 2008, 78, 085125, DOI: 10.1103/physrevb.78.08512546https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BD1cXhtVKitbvM&md5=c9603b3ce72353c253dbfdcd10f79d66Accurate GW self-energies in a plane-wave basis using only a few empty states: Towards large systemsBruneval, Fabien; Gonze, XavierPhysical Review B: Condensed Matter and Materials Physics (2008), 78 (8), 085125/1-085125/9CODEN: PRBMDO; ISSN:1098-0121. (American Physical Society)The GW approxn. to the electronic self-energy yields band structures in excellent agreement with exptl. data. Unfortunately, this type of calcn. is extremely cumbersome even for present-day computers. The huge no. of empty states required both in the calcn. of the polarizability and of the self-energy is a major bottleneck in GW calcns. We propose an almost costless scheme, which allows us to divide the no. of empty states by about a factor of 5 to reach the same accuracy. The computational cost and the memory requirements are decreased by the same amt., accelerating all calcns. from small primitive cells to large supercells.
- 47Sajjad, M.; Singh, N.; Schwingenschlögl, U. Strongly Bound Excitons in Monolayer PtS2 and PtSe2. Appl. Phys. Lett. 2018, 112, 043101, DOI: 10.1063/1.501088147https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC1cXhsVGrsLw%253D&md5=0afd24cca3a593911c1af11319fdcb86Strongly bound excitons in monolayer PtS2 and PtSe2Sajjad, M.; Singh, N.; Schwingenschlogl, U.Applied Physics Letters (2018), 112 (4), 043101/1-043101/5CODEN: APPLAB; ISSN:0003-6951. (American Institute of Physics)Based on first-principles calcns., the structural, electronic, and optical properties of monolayers PtS2 and PtSe2 are investigated. The bond stiffnesses and elastic moduli are detd. by means of the spring consts. and strain-energy relations, resp. Dynamic stability is confirmed by calcg. the phonon spectra, which shows excellent agreement with exptl. reports for the frequencies of the Raman-active modes. The Heyd-Scuseria-Ernzerhof functional results in electronic bandgaps of 2.66 eV for monolayer PtS2 and 1.74 eV for monolayer PtSe2. G0W0 calcns. combined with the Bethe-Salpeter equation are used to predict the optical spectra and exciton binding energies (0.78 eV for monolayer PtS2 and 0.60 eV for monolayer PtSe2). It turns out that the excitons are strongly bound and therefore very stable against external perturbations. (c) 2018 American Institute of Physics.
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By directly checking the stability of different stacking patterns, we identified the AA structure to be the most stable.
There is no corresponding record for this reference. - 49Villaos, R. A. B.; Crisostomo, C. P.; Huang, Z.-Q.; Huang, S.-M.; Padama, A. A. B.; Albao, M. A.; Lin, H.; Chuang, F.-C. Thickness Dependent Electronic Properties of Pt Dichalcogenides. npj 2D Mater. Appl. 2019, 3, 2, DOI: 10.1038/s41699-018-0085-zThere is no corresponding record for this reference.
- 50Ahmad, S. Strain and Electric Field Dependent Variation in Electronic and Thermoelectric Properties of PtS2. Results Phys. 2020, 17, 103088, DOI: 10.1016/j.rinp.2020.103088There is no corresponding record for this reference.
- 51Carvalho, A.; Ribeiro, R. M.; Castro Neto, A. H. Band Nesting and the Optical Response of Two-Dimensional Semiconducting Transition Metal Dichalcogenides. Phys. Rev. B: Condens. Matter Mater. Phys. 2013, 88, 115205, DOI: 10.1103/physrevb.88.11520551https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC3sXhslCjtLvE&md5=003769e58d10ef24aaf9aab379ea5424Band nesting and the optical response of two-dimensional semiconducting transition metal dichalcogenidesCarvalho, A.; Ribeiro, R. M.; Castro Neto, A. H.Physical Review B: Condensed Matter and Materials Physics (2013), 88 (11), 115205/1-115205/6CODEN: PRBMDO; ISSN:1098-0121. (American Physical Society)We have studied the optical cond. of two-dimensional (2D) semiconducting transition metal dichalcogenides using ab initio d. functional theory. We find that this class of materials presents large optical response due to the phenomenon of band nesting. The tendency towards band nesting is enhanced by the presence of van Hove singularities in the band structure of these materials. Given that 2D crystals are atomically thin and naturally transparent, our results show that it is possible to have strong photon-electron interactions even in 2D.
- 52Shi, H.; Yan, R.; Bertolazzi, S.; Brivio, J.; Gao, B.; Kis, A.; Jena, D.; Xing, H. G.; Huang, L. Exciton Dynamics in Suspended Monolayer and Few-Layer MoS22D Crystals. ACS Nano 2013, 7, 1072– 1080, DOI: 10.1021/nn303973r52https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC3sXjvVGg&md5=0133e241e0e5c5b3dfe52bba1c780cd9Exciton Dynamics in Suspended Monolayer and Few-Layer MoS2 2D CrystalsShi, Hongyan; Yan, Rusen; Bertolazzi, Simone; Brivio, Jacopo; Gao, Bo; Kis, Andras; Jena, Debdeep; Xing, Huili Grace; Huang, LibaiACS Nano (2013), 7 (2), 1072-1080CODEN: ANCAC3; ISSN:1936-0851. (American Chemical Society)Femtosecond transient absorption spectroscopy and microscopy were employed to study exciton dynamics in suspended and Si3N4 substrate-supported monolayer and few-layer MoS2 2-dimensional crystals. Exciton dynamics for the monolayer and few-layer structures are remarkably different from those of thick crystals when probed at energies near that of the lowest energy direct exciton (A exciton). The intraband relaxation rate was enhanced by >40 fold in the monolayer in comparison to that obsd. in the thick crystals, which the authors attributed to defect assisted scattering. Faster electron-hole recombination was found in monolayer and few-layer structures due to quantum confinement effects that lead to an indirect-direct band gap crossover. Nonradiative rather than radiative relaxation pathways dominate the dynamics in the monolayer and few-layer MoS2. Fast trapping of excitons by surface trap states was obsd. in monolayer and few-layer structures, pointing to the importance of controlling surface properties in atomically thin crystals such as MoS2 along with controlling their dimensions.
- 53Sohier, T.; Campi, D.; Marzari, N.; Gibertini, M. Mobility of Two-Dimensional Materials From First Principles in an Accurate and Automated Framework. Phys. Rev. Mater. 2018, 2, 114010, DOI: 10.1103/physrevmaterials.2.11401053https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC1MXlslOntrw%253D&md5=5fa5fea747379092ee80d0238b492a85Mobility of two-dimensional materials from first principles in an accurate and automated frameworkSohier, Thibault; Campi, Davide; Marzari, Nicola; Gibertini, MarcoPhysical Review Materials (2018), 2 (11), 114010CODEN: PRMHBS; ISSN:2475-9953. (American Physical Society)We present a first-principles approach to compute the transport properties of 2D materials in an accurate and automated framework. We use d.-functional perturbation theory in the appropriate bidimensional setup with open-boundary conditions in the third direction. The materials are charged by field effect via planar countercharges. In this approach, we obtain electron-phonon matrix elements in which dimensionality and doping effects are inherently accounted for, without the need for post-processing corrections. This treatment highlights some unexpected consequences, such as an increase of electron-phonon coupling with doping in transition-metal dichalcogenides. We use symmetries extensively and identify pockets of relevant electronic states to minimize the no. of electron-phonon interactions to compute; the integrodifferential Boltzmann transport equation is then linearized and solved beyond the relaxation-time approxn. We apply the entire protocol to a set of much studied materials with diverse electronic and vibrational band structures: electron-doped MoS2, WS2, WSe2, phosphorene, arsenene, and hole-doped phosphorene. Among these, hole-doped phosphorene is found to have the highest mobility, with a room temp. value around 600 cm2 V-1 s-1. Last, we identify the factors that affect most phonon-limited mobilities, such as the no. and the anisotropy of electron and hole pockets, to provide a broader understanding of the driving forces behind high mobilities in two-dimensional materials.
- 54Kuroda, T.; Hoshi, Y.; Masubuchi, S.; Okada, M.; Kitaura, R.; Watanabe, K.; Taniguchi, T.; Machida, T. Dark-state impact on the exciton recombination of WS2 monolayers as revealed by multi-timescale pump-probe spectroscopy. Phys. Rev. B 2020, 102, 195407, DOI: 10.1103/physrevb.102.19540754https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BB3cXisFylsLrO&md5=886d837dfaba643d0bc8f05bd5f15fc1Dark-state impact on the exciton recombination of WS2 monolayers as revealed by multi-timescale pump-probe spectroscopyKuroda, Takashi; Hoshi, Yusuke; Masubuchi, Satoru; Okada, Mitsuhiro; Kitaura, Ryo; Watanabe, Kenji; Taniguchi, Takashi; Machida, TomokiPhysical Review B (2020), 102 (19), 195407CODEN: PRBHB7; ISSN:2469-9969. (American Physical Society)The luminescence yield of transition metal dichalcogenide monolayers frequently suffers from the formation of long-lived dark states, which include excitons with intervalley charge carriers, spin-forbidden transitions, and a large center-of-mass momentum located outside the light cone of dispersion relations. Efficient relaxation from bright exciton states to dark states suppresses the quantum yield of photon emission. In addn., the radiative recombination of excitons is heavily influenced by Auger-type exciton-exciton scattering, which yields another nonradiative relaxation channel at room temp. Here, we show that Auger-type scattering is promoted not only between (bright) excitons but also between excitons and long-lived dark states. We studied the luminescence dynamics of monolayer WS2 capped with hexagonal BN over broad time ranges of picoseconds to milliseconds using carefully designed pump-and-probe techniques. We obsd. that luminescence quenching assocd. with Auger-type scattering occurs on 1-100-μs timescales, which thus correspond to the lifetimes of the relevant dark states. The broad distribution of the measured lifetimes implies the impact of various types of long-lived states on the exciton annihilation process.
- 55Jin, C.; Kim, J.; Utama, M. I. B.; Regan, E. C.; Kleemann, H.; Cai, H.; Shen, Y.; Shinner, M. J.; Sengupta, A.; Watanabe, K.; Taniguchi, T.; Tongay, S.; Zettl, A.; Wang, F. Imaging of pure spin-valley diffusion current in WS2-WSe2heterostructures. Science 2018, 360, 893– 896, DOI: 10.1126/science.aao350355https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC1cXpvFGjt7o%253D&md5=b2c029a1909437802201fc3c5eed7113Imaging of pure spin-valley diffusion current in WS2-WSe2 heterostructuresJin, Chenhao; Kim, Jonghwan; Utama, M. Iqbal Bakti; Regan, Emma C.; Kleemann, Hans; Cai, Hui; Shen, Yuxia; Shinner, Matthew James; Sengupta, Arjun; Watanabe, Kenji; Taniguchi, Takashi; Tongay, Sefaattin; Zettl, Alex; Wang, FengScience (Washington, DC, United States) (2018), 360 (6391), 893-896CODEN: SCIEAS; ISSN:0036-8075. (American Association for the Advancement of Science)Transition metal dichalcogenide (TMDC) materials are promising for spintronic and valleytronic applications because valley-polarized excitations can be generated and manipulated with circularly polarized photons and the valley and spin degrees of freedom are locked by strong spin-orbital interactions. In this study we demonstrate efficient generation of a pure and locked spin-valley diffusion current in tungsten disulfide (WS2)-tungsten diselenide (WSe2) heterostructures without any driving elec. field. We imaged the propagation of valley current in real time and space by pump-probe spectroscopy. The valley current in the heterostructures can live for more than 20 μs and propagate over 20 μm; both the lifetime and the diffusion length can be controlled through electrostatic gating. The high-efficiency and elec.-field-free generation of a locked spin-valley current in TMDC heterostructures holds promise for applications in spin and valley devices.
- 56Mueller, T.; Malic, E. Exciton Physics and Device Application of Two-Dimensional Transition Metal Dichalcogenide Semiconductors. npj 2D Mater. Appl. 2018, 2, 29, DOI: 10.1038/s41699-018-0074-2There is no corresponding record for this reference.
- 57Re Fiorentin, M.; Cicero, G.; Palummo, M. Spatially Indirect Excitons in Black and Blue Phosphorene Double Layers. Phys. Rev. Mater. 2020, 4, 074009, DOI: 10.1103/physrevmaterials.4.07400957https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BB3cXhs1CnsLzO&md5=d293a36d4fe003b4abf639f8b328c2f3Spatially indirect excitons in black and blue phosphorene double layersRe Fiorentin, Michele; Cicero, Giancarlo; Palummo, MauriziaPhysical Review Materials (2020), 4 (7), 074009CODEN: PRMHBS; ISSN:2475-9953. (American Physical Society)Monolayer black and blue phosphorenes possess electronic and optical properties that result in unique features when the two materials are stacked. We devise a low-strain van-der-Waals double layer and investigate its properties with ab initio many-body perturbation theory techniques. A type-II band alignment and optical absorption in the visible range are found. The study demonstrates that spatially indirect excitons with full charge sepn. can be obtained between two layers with the same elemental compn. but different cryst. structure, proving the system interesting for further studies where dipolar excitons are important and for future optoelectronic applications.
- 58Jauregui, L. A.; Joe, A. Y.; Pistunova, K.; Wild, D. S.; High, A. A.; Zhou, Y.; Scuri, G.; De Greve, K.; Sushko, A.; Yu, C.-H.; Taniguchi, T.; Watanabe, K.; Needleman, D. J.; Lukin, M. D.; Park, H.; Kim, P. Electrical Control of Interlayer Exciton Dynamics in Atomically Thin Heterostructures. Science 2019, 366, 870– 875, DOI: 10.1126/science.aaw419458https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC1MXitFOnu7jJ&md5=87ca0566afbcb430901d1b30391d281cElectrical control of interlayer exciton dynamics in atomically thin heterostructuresJauregui, Luis A.; Joe, Andrew Y.; Pistunova, Kateryna; Wild, Dominik S.; High, Alexander A.; Zhou, You; Scuri, Giovanni; De Greve, Kristiaan; Sushko, Andrey; Yu, Che-Hang; Taniguchi, Takashi; Watanabe, Kenji; Needleman, Daniel J.; Lukin, Mikhail D.; Park, Hongkun; Kim, PhilipScience (Washington, DC, United States) (2019), 366 (6467), 870-875CODEN: SCIEAS; ISSN:1095-9203. (American Association for the Advancement of Science)Excitons bound pairs of electrons and holes in a solid can, in principle, be used as information carriers. However, their lifetime is limited because the electrons and holes tend to quickly recombine. One way to extend this lifetime is to phys. sep. electrons and holes for example, by having them reside in different layers of a van der Waals heterostructure. Jauregui et al. used this strategy to form long-lived interlayer excitons in a heterostructure made out of monolayers of molybdenum diselenide (MoSe2) and tungsten diselenide (WSe2). Through elec. control of the layers in the heterostructure, the researchers further increased exciton lifetime and formed and manipulated charged excitons.
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The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acsami.1c11245.
G0W0 and BSE convergence tests, details on PdS2 and PtS2 monolayer optical absorbance, and selected wave functions (PDF)
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