Mono-Elemental Properties of 2D Black Phosphorus Ensure Extended Charge Carrier Lifetimes under Oxidation: Time-Domain Ab Initio AnalysisClick to copy article linkArticle link copied!
- Lili ZhangLili ZhangICQD/Hefei National Laboratory for Physical Sciences at Microscale, and Key Laboratory of Strongly-Coupled Quantum Matter Physics, Chinese Academy of Sciences, and Department of Physics, University of Science and Technology of China, Hefei, Anhui 230026, ChinaDepartment of Chemistry, University of Southern California, Los Angeles, California 90089, United StatesMore by Lili Zhang
- Andrey S. VasenkoAndrey S. VasenkoNational Research University Higher School of Economics, 101000 Moscow, RussiaMore by Andrey S. Vasenko
- Jin Zhao*Jin Zhao*E-mail: [email protected]ICQD/Hefei National Laboratory for Physical Sciences at Microscale, and Key Laboratory of Strongly-Coupled Quantum Matter Physics, Chinese Academy of Sciences, and Department of Physics, University of Science and Technology of China, Hefei, Anhui 230026, ChinaSynergetic Innovation Center of Quantum Information & Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026, ChinaMore by Jin Zhao
- Oleg V. Prezhdo*Oleg V. Prezhdo*E-mail: [email protected]Department of Chemistry, University of Southern California, Los Angeles, California 90089, United StatesMore by Oleg V. Prezhdo
Abstract
An attractive two-dimensional semiconductor with tunable direct bandgap and high carrier mobility, black phosphorus (BP), is used in batteries, solar cells, photocatalysis, plasmonics, and optoelectronics. BP is sensitive to ambient conditions, with oxygen playing a critical role in structure degradation. Our simulations show that BP oxidation slows down charge recombination. This is unexpected, since typically charges are trapped and lost on defects. First, BP has no ionic character. It interacts with oxygen and water weakly, experiencing little perturbation to electronic structure. Second, phosphorus supports different oxidation states and binds extraneous atoms avoiding deep defect levels. Third, soft BP structure can accommodate foreign species without disrupting periodic geometry. Finally, BP phonon scattering on defects shortens quantum coherence and suppresses recombination. Thus, oxidation can be regarded as production of a self-protective layer that improves BP properties. These BP features should be common to other monoelemental 2D materials, stimulating energy and electronics applications.
Cited By
This article is cited by 79 publications.
- Xinbo Ma, Xuesong Tian, Elizabeth Stippell, Oleg V. Prezhdo, Run Long, Wei-Hai Fang. Self-passivation of Halide Interstitial Defects by Organic Cations in Hybrid Lead-Halide Perovskites: Ab Initio Quantum Dynamics. Journal of the American Chemical Society 2024, 146
(42)
, 29255-29265. https://doi.org/10.1021/jacs.4c12634
- Siying Wang, Xueke Yu, Jijun Zhao, Yan Su. Polyacid-Modulated Carrier Dynamic Behavior at the Interface of 0D/2D Heterojunctions. The Journal of Physical Chemistry Letters 2024, 15
(39)
, 9945-9953. https://doi.org/10.1021/acs.jpclett.4c02102
- Harikrishnan Muniyasamy, Malay Krishna Mahato, Mohammad Abdul Sattar, Archita Patnaik. Covalent Functionalization of Black Phosphorus Quantum Dots and Characteristic Charge Transfer from Anthracene-passivated Black Phosphorus Nanospheres to C60 Pyrrolidine Tris-Acid. The Journal of Physical Chemistry C 2024, 128
(25)
, 10492-10502. https://doi.org/10.1021/acs.jpcc.4c01627
- Xinbo Ma, Wei-Hai Fang, Run Long, Oleg V. Prezhdo. Compression of Organic Molecules Coupled with Hydrogen Bonding Extends the Charge Carrier Lifetime in BA2SnI4. Journal of the American Chemical Society 2024, 146
(23)
, 16314-16323. https://doi.org/10.1021/jacs.4c05191
- Wei Pei, Zi Wang, Weizhi Xia, Zhijing Huang, Pengju Wang, Yongfeng Liu, Si Zhou, Yusong Tu, Jijun Zhao. Rational Design of Full-Color Fluorescent C3N Quantum Dots. The Journal of Physical Chemistry Letters 2024, 15
(4)
, 1161-1171. https://doi.org/10.1021/acs.jpclett.3c03491
- Yating Yang, Yitong Zhang, Sebastian Fernandez-Alberti, Run Long. Resolving the Puzzle of Charge Carrier Lifetime in ZnO by Revisiting the Role of Oxygen Vacancy. The Journal of Physical Chemistry Letters 2024, 15
(1)
, 1-8. https://doi.org/10.1021/acs.jpclett.3c03195
- Teng-Fei Lu, Weibin Chu, Sraddha Agrawal, Zhihua Zhang, Oleg V. Prezhdo. Lattice Distortion and Low-Frequency Anharmonic Phonons Suppress Charge Recombination in Lead Halide Perovskites upon Pseudohalide Doping: Time-Domain Ab Initio Analysis. The Journal of Physical Chemistry Letters 2023, 14
(47)
, 10685-10692. https://doi.org/10.1021/acs.jpclett.3c02850
- Xinbo Ma, Run Long. The sp3 Defect Decreases Charge Carrier Lifetime in (8,3) Single-Walled Carbon Nanotubes. The Journal of Physical Chemistry Letters 2023, 14
(45)
, 10242-10248. https://doi.org/10.1021/acs.jpclett.3c02923
- Bipeng Wang, Yifan Wu, Dongyu Liu, Andrey S. Vasenko, David Casanova, Oleg V. Prezhdo. Efficient Modeling of Quantum Dynamics of Charge Carriers in Materials Using Short Nonequilibrium Molecular Dynamics. The Journal of Physical Chemistry Letters 2023, 14
(37)
, 8289-8295. https://doi.org/10.1021/acs.jpclett.3c02187
- Mohammad Shakiba, Alexey V. Akimov. Dependence of Electron–Hole Recombination Rates on Charge Carrier Concentration: A Case Study of Nonadiabatic Molecular Dynamics in Graphitic Carbon Nitride Monolayers. The Journal of Physical Chemistry C 2023, 127
(19)
, 9083-9096. https://doi.org/10.1021/acs.jpcc.3c00211
- Hua Wang, Zhaohui Zhou, Run Long, Oleg V. Prezhdo. Passivation of Hematite by a Semiconducting Overlayer Reduces Charge Recombination: An Insight from Nonadiabatic Molecular Dynamics. The Journal of Physical Chemistry Letters 2023, 14
(4)
, 879-887. https://doi.org/10.1021/acs.jpclett.2c03643
- Juan Wang, Xuejin Zhang, Xiaohan Song, Yingcai Fan, Zhihua Zhang, Mingwen Zhao. Insights into Photoinduced Carrier Dynamics and Overall Water Splitting of Z-Scheme van der Waals Heterostructures with Intrinsic Electric Polarization. The Journal of Physical Chemistry Letters 2023, 14
(3)
, 798-808. https://doi.org/10.1021/acs.jpclett.2c03742
- Na Shen. Interlayer Doping of Cu on Bilayer Black Phosphorus for Enhanced Charge Transfer and Transport Properties. The Journal of Physical Chemistry Letters 2022, 13
(49)
, 11489-11495. https://doi.org/10.1021/acs.jpclett.2c03060
- Ran Shi, Qiu Fang, Andrey S. Vasenko, Run Long, Wei-Hai Fang, Oleg V. Prezhdo. Structural Disorder in Higher-Temperature Phases Increases Charge Carrier Lifetimes in Metal Halide Perovskites. Journal of the American Chemical Society 2022, 144
(41)
, 19137-19149. https://doi.org/10.1021/jacs.2c08627
- Fangqi Liu, Qiang Yu, Junfei Xue, Bowang Shu, Cangdong Zheng, Haiqin Deng, Xiaolin Zhang, Pengwei Gong, Mingyan Chen, Hai Lin, Jian Wang, Sicong Zhu, Jian Wu. Bimetallic Alloys b-AsxP1–x at High Concentration Differences: Ideal for Photonic Devices. The Journal of Physical Chemistry Letters 2022, 13
(40)
, 9501-9509. https://doi.org/10.1021/acs.jpclett.2c01973
- Qi Zhao, Jinlu He. Strong Influence of the Anion Radius on the Passivation of Selenium Vacancy in Monolayer InSe: Insights from Time-Domain Ab Initio Analysis. The Journal of Physical Chemistry C 2022, 126
(36)
, 15072-15079. https://doi.org/10.1021/acs.jpcc.2c03779
- Yuanshuang Liu, Huan Liu, Jiangcai Wang, Dameng Liu. Defect-Type-Dependent Carrier Lifetimes in Monolayer WS2 Films. The Journal of Physical Chemistry C 2022, 126
(10)
, 4929-4938. https://doi.org/10.1021/acs.jpcc.1c09603
- Andrey A. Kistanov, Stepan A. Shcherbinin, Romain Botella, Artur Davletshin, Wei Cao. Family of Two-Dimensional Transition Metal Dichlorides: Fundamental Properties, Structural Defects, and Environmental Stability. The Journal of Physical Chemistry Letters 2022, 13
(9)
, 2165-2172. https://doi.org/10.1021/acs.jpclett.2c00367
- Chang Gao, Lili Zhang, Qijing Zheng, Jin Zhao. Tuning the Lifetime of Photoexcited Small Polarons on Rutile TiO2 Surface via Molecular Adsorption. The Journal of Physical Chemistry C 2021, 125
(49)
, 27275-27282. https://doi.org/10.1021/acs.jpcc.1c07697
- Yalan She, Zhufeng Hou, Oleg V. Prezhdo, Wei Li. Identifying and Passivating Killer Defects in Pb-Free Double Cs2AgBiBr6 Perovskite. The Journal of Physical Chemistry Letters 2021, 12
(43)
, 10581-10588. https://doi.org/10.1021/acs.jpclett.1c03134
- Spencer M. Mangan, Guoqing Zhou, Weibin Chu, Oleg V. Prezhdo. Dependence between Structural and Electronic Properties of CsPbI3: Unsupervised Machine Learning of Nonadiabatic Molecular Dynamics. The Journal of Physical Chemistry Letters 2021, 12
(35)
, 8672-8678. https://doi.org/10.1021/acs.jpclett.1c02361
- Vasilii Vasilchenko, Sergey Levchenko, Vasili Perebeinos, Andriy Zhugayevych. Small Polarons in Two-Dimensional Pnictogens: A First-Principles Study. The Journal of Physical Chemistry Letters 2021, 12
(19)
, 4674-4680. https://doi.org/10.1021/acs.jpclett.1c00929
- Hongli Guo, Weibin Chu, Oleg V. Prezhdo, Qijing Zheng, Jin Zhao. Strong Modulation of Band Gap, Carrier Mobility and Lifetime in Two-Dimensional Black Phosphorene through Acoustic Phonon Excitation. The Journal of Physical Chemistry Letters 2021, 12
(16)
, 3960-3967. https://doi.org/10.1021/acs.jpclett.1c00747
- Honghui Shang, Jinlong Yang. Capturing the Electron–Phonon Renormalization in Molecules from First-Principles. The Journal of Physical Chemistry A 2021, 125
(12)
, 2682-2689. https://doi.org/10.1021/acs.jpca.0c10897
- Honghui Shang, Jin Zhao, Jinlong Yang. Assessment of the Mass Factor for the Electron–Phonon Coupling in Solids. The Journal of Physical Chemistry C 2021, 125
(11)
, 6479-6485. https://doi.org/10.1021/acs.jpcc.1c00861
- Xueke Yu, Yan Su, Wen-wu Xu, Jijun Zhao. Efficient Photoexcited Charge Separation at the Interface of a Novel 0D/2D Heterojunction: A Time-Dependent Ultrafast Dynamic Study. The Journal of Physical Chemistry Letters 2021, 12
(9)
, 2312-2319. https://doi.org/10.1021/acs.jpclett.1c00023
- Andrey A. Kistanov, Vladimir R. Nikitenko, Oleg V. Prezhdo. Point Defects in Two-Dimensional γ-Phosphorus Carbide. The Journal of Physical Chemistry Letters 2021, 12
(1)
, 620-626. https://doi.org/10.1021/acs.jpclett.0c03608
- Weibin Chu, Qijing Zheng, Alexey V. Akimov, Jin Zhao, Wissam A. Saidi, Oleg V. Prezhdo. Accurate Computation of Nonadiabatic Coupling with Projector Augmented-Wave Pseudopotentials. The Journal of Physical Chemistry Letters 2020, 11
(23)
, 10073-10080. https://doi.org/10.1021/acs.jpclett.0c03080
- Ran Shi, Andrey S. Vasenko, Run Long, Oleg V. Prezhdo. Edge Influence on Charge Carrier Localization and Lifetime in CH3NH3PbBr3 Perovskite: Ab Initio Quantum Dynamics Simulation. The Journal of Physical Chemistry Letters 2020, 11
(21)
, 9100-9109. https://doi.org/10.1021/acs.jpclett.0c02800
- Jianfeng Su, Qijing Zheng, Yongliang Shi, Jin Zhao. Interlayer Polarization Explains Slow Charge Recombination in Two-Dimensional Halide Perovskites by Nonadiabatic Molecular Dynamics Simulation. The Journal of Physical Chemistry Letters 2020, 11
(21)
, 9032-9037. https://doi.org/10.1021/acs.jpclett.0c02838
- Hongli Guo, Weibin Chu, Qijing Zheng, Jin Zhao. Tuning the Carrier Lifetime in Black Phosphorene through Family Atom Doping. The Journal of Physical Chemistry Letters 2020, 11
(12)
, 4662-4667. https://doi.org/10.1021/acs.jpclett.0c01300
- Guoqing Zhou, Weibin Chu, Oleg V. Prezhdo. Structural Deformation Controls Charge Losses in MAPbI3: Unsupervised Machine Learning of Nonadiabatic Molecular Dynamics. ACS Energy Letters 2020, 5
(6)
, 1930-1938. https://doi.org/10.1021/acsenergylett.0c00899
- Wei Li, Zhi Chen, Jianfeng Tang, Oleg V. Prezhdo. Anti-correlation between Band gap and Carrier Lifetime in Lead Halide Perovskites under Compression Rationalized by Ab Initio Quantum Dynamics. Chemistry of Materials 2020, 32
(11)
, 4707-4715. https://doi.org/10.1021/acs.chemmater.0c01287
- Jinlu He, David Casanova, Wei-Hai Fang, Run Long, Oleg V. Prezhdo. MAI Termination Favors Efficient Hole Extraction and Slow Charge Recombination at the MAPbI3/CuSCN Heterojunction. The Journal of Physical Chemistry Letters 2020, 11
(11)
, 4481-4489. https://doi.org/10.1021/acs.jpclett.0c01467
- Yating Yang, Wei-Hai Fang, Alex Benderskii, Run Long, Oleg V. Prezhdo. Strain Controls Charge Carrier Lifetimes in Monolayer WSe2: Ab Initio Time Domain Analysis. The Journal of Physical Chemistry Letters 2019, 10
(24)
, 7732-7739. https://doi.org/10.1021/acs.jpclett.9b03105
- Guoqing Zhou, Chao Cen, Shuyi Wang, Mingsen Deng, Oleg V. Prezhdo. Electron–Phonon Scattering Is Much Weaker in Carbon Nanotubes than in Graphene Nanoribbons. The Journal of Physical Chemistry Letters 2019, 10
(22)
, 7179-7187. https://doi.org/10.1021/acs.jpclett.9b02874
- Zhaosheng Zhang, Wei-Hai Fang, Run Long, Oleg V. Prezhdo. Exciton Dissociation and Suppressed Charge Recombination at 2D Perovskite Edges: Key Roles of Unsaturated Halide Bonds and Thermal Disorder. Journal of the American Chemical Society 2019, 141
(39)
, 15557-15566. https://doi.org/10.1021/jacs.9b06046
- Yi-Siang Wang, Xin Zhou, John A. Tomko, Ashutosh Giri, Patrick E. Hopkins, Oleg V. Prezhdo. Electron–Phonon Relaxation at Au/Ti Interfaces Is Robust to Alloying: Ab Initio Nonadiabatic Molecular Dynamics. The Journal of Physical Chemistry C 2019, 123
(37)
, 22842-22850. https://doi.org/10.1021/acs.jpcc.9b06914
- Bing Song, Limin Liu, ChiYung Yam. Suppressed Carrier Recombination in Janus MoSSe Bilayer Stacks: A Time-Domain Ab Initio Study. The Journal of Physical Chemistry Letters 2019, 10
(18)
, 5564-5570. https://doi.org/10.1021/acs.jpclett.9b02048
- Lu Qiao, Run Long, Wei-Hai Fang. Surface Pb-Dimer Passivated by Molecule Oxygen Notably Suppresses Charge Recombination in CsPbBr3 Perovskites: Time-Domain Ab Initio Analysis. The Journal of Physical Chemistry Letters 2019, 10
(18)
, 5499-5506. https://doi.org/10.1021/acs.jpclett.9b02201
- Maria
A. Syzgantseva, Nikolay F. Stepanov, Olga A. Syzgantseva. Carrier Lifetimes and Recombination Pathways in Metal–Organic Frameworks. The Journal of Physical Chemistry Letters 2019, 10
(17)
, 5041-5046. https://doi.org/10.1021/acs.jpclett.9b02051
- Wei Li, Run Long, Jianfeng Tang, Oleg V. Prezhdo. Influence of Defects on Excited-State Dynamics in Lead Halide Perovskites: Time-Domain ab Initio Studies. The Journal of Physical Chemistry Letters 2019, 10
(13)
, 3788-3804. https://doi.org/10.1021/acs.jpclett.9b00641
- Lesheng Li, Emily A. Carter. Defect-Mediated Charge-Carrier Trapping and Nonradiative Recombination in WSe2 Monolayers. Journal of the American Chemical Society 2019, 141
(26)
, 10451-10461. https://doi.org/10.1021/jacs.9b04663
- Yeonsig Nam, Linqiu Li, Jin Yong Lee, Oleg V. Prezhdo. Strong Influence of Oxygen Vacancy Location on Charge Carrier Losses in Reduced TiO2 Nanoparticles. The Journal of Physical Chemistry Letters 2019, 10
(11)
, 2676-2683. https://doi.org/10.1021/acs.jpclett.9b00987
- Jing Hou, Shujiang Yin, Runqing Jiao, Wen Chen, Wenjuan Wang, Han Zhang, Zhiyong Liu, Zhenyang Chen, Xing Tian. The combination of hydrogels and rutin-loaded black phosphorus nanosheets treats rheumatoid arthritis. Materials Today Bio 2024, 29 , 101264. https://doi.org/10.1016/j.mtbio.2024.101264
- Yitong Zhang, Cheng Cheng, Yifan Wu, Oleg V. Prezhdo, Run Long. Enhancement of hole capture and water dissociation on rutile TiO
2
(110) by intermolecular hydrogen bonding: time-domain
ab initio
study. Journal of Materials Chemistry A 2024, 12
(38)
, 26178-26187. https://doi.org/10.1039/D4TA04750H
- Dandan Dai, Sraddha Agrawal, Oleg V. Prezhdo, Run Long. Impact of large A-site cations on electron–vibrational interactions in 2D halide perovskites:
Ab initio
quantum dynamics. The Journal of Chemical Physics 2024, 160
(11)
https://doi.org/10.1063/5.0202251
- Mingyue Xia, Luneng Zhao, Yuan Chang, Hongsheng Liu, Gang Zhang, Wuxing Zhou, Jijun Zhao, Junfeng Gao. Strain controlled thermal regulator realized in two-dimensional black and blue phosphorene in-plane heterostructure. Physical Review B 2024, 109
(10)
https://doi.org/10.1103/PhysRevB.109.104106
- Zheng Li, Shuhong Ma, Zhaoyong Jiao. Influence of S vacancy and O doping in MoS2/GaN heterostructure on charge carrier dynamics: A time-domain ab initio study. Physica E: Low-dimensional Systems and Nanostructures 2024, 156 , 115860. https://doi.org/10.1016/j.physe.2023.115860
- Wei Pei, Weizhi Xia, Xueke Yu, Lei Hou, Pengju Wang, Yongfeng Liu, Si Zhou, Yusong Tu, Jijun Zhao. Unravelling the effects of an iodine vacancy and a dipolar molecular stabilizer on hot-electron recombination of metal halide perovskites. Applied Surface Science 2023, 641 , 158509. https://doi.org/10.1016/j.apsusc.2023.158509
- Quanjie Zhong, Xiaojuan Pang. Exploring the oxidation mechanisms of black phosphorus: a review. Journal of Materials Science 2023, 58
(5)
, 2068-2086. https://doi.org/10.1007/s10853-023-08171-6
- Feng Zhang, Jiajie Pei, Alexander Baev, Marek Samoc, Yanqi Ge, Paras N. Prasad, Han Zhang. Photo-dynamics in 2D materials: Processes, tunability and device applications. Physics Reports 2022, 993 , 1-70. https://doi.org/10.1016/j.physrep.2022.09.005
- Hao Dong, Jinfeng Zhao, Huan Yang, Yujun Zheng. Tunable long-lived exciton lifetime in single-layer two-dimensional
LiAlTe
2
. Physical Review Materials 2022, 6
(10)
https://doi.org/10.1103/PhysRevMaterials.6.104001
- Xueke Yu, Yuanze Sun, Wen-wu Xu, Junyu Fan, Junfeng Gao, Xue Jiang, Yan Su, Jijun Zhao. Tuning photoelectron dynamic behavior of thiolate-protected MAu
24
nanoclusters
via
heteroatom substitution. Nanoscale Horizons 2022, 7
(10)
, 1192-1200. https://doi.org/10.1039/D2NH00281G
- Xiaolong Wang, Weiwei Gao, Jijun Zhao. Strain modulation of the exciton anisotropy and carrier lifetime in black phosphorene. Physical Chemistry Chemical Physics 2022, 24
(18)
, 10860-10868. https://doi.org/10.1039/D2CP00670G
- Zhao-Yi Yan, Kan-Hao Xue, Zhan Hou, Yang Shen, He Tian, Yi Yang, Tian-Ling Ren. Quasi-Fermi-Level Phase Space and its Applications in Ambipolar Two-Dimensional Field-Effect Transistors. Physical Review Applied 2022, 17
(5)
https://doi.org/10.1103/PhysRevApplied.17.054027
- Wanfu Shen, Zhaoyang Sun, Shuchun Huo, Chunguang Hu. Directly Evaluating the Optical Anisotropy of Few‐Layered Black Phosphorus during Ambient Oxidization. Advanced Optical Materials 2022, 10
(6)
https://doi.org/10.1002/adom.202102018
- Ran Shi, Wei-Hai Fang, Andrey S. Vasenko, Run Long, Oleg V. Prezhdo. Efficient passivation of DY center in CH3NH3PbBr3 by chlorine: Quantum molecular dynamics. Nano Research 2022, 15
(3)
, 2112-2122. https://doi.org/10.1007/s12274-021-3840-y
- Lili Zhang, Weibin Chu, Qijing Zheng, Jin Zhao. Effects of oxygen vacancies on the photoexcited carrier lifetime in rutile TiO
2. Physical Chemistry Chemical Physics 2022, 24
(8)
, 4743-4750. https://doi.org/10.1039/D1CP04248C
- Mengdie Yu, Xingzhong Yuan, Jiayin Guo, Ning Tang, Shujing Ye, Jie Liang, Longbo Jiang. Selective graphene-like metal-free 2D nanomaterials and their composites for photocatalysis. Chemosphere 2021, 284 , 131254. https://doi.org/10.1016/j.chemosphere.2021.131254
- Xirui Zhang, Tong Wu, Chao Yu, Ruifeng Lu. Ultrafast Interlayer Charge Separation, Enhanced Visible‐Light Absorption, and Tunable Overpotential in Twisted Graphitic Carbon Nitride Bilayers for Water Splitting. Advanced Materials 2021, 33
(44)
https://doi.org/10.1002/adma.202104695
- Alexey V. Akimov. Excited state dynamics in monolayer black phosphorus revisited: Accounting for many-body effects. The Journal of Chemical Physics 2021, 155
(13)
https://doi.org/10.1063/5.0065606
- Xifeng Liu, Bipin Gaihre, Matthew N. George, Yong Li, Maryam Tilton, Michael J. Yaszemski, Lichun Lu. 2D phosphorene nanosheets, quantum dots, nanoribbons: synthesis and biomedical applications. Biomaterials Science 2021, 9
(8)
, 2768-2803. https://doi.org/10.1039/D0BM01972K
- Linwen Zhang, Yaoming Zhang, Xiaojuan Huang, Liming Tao, Yingpu Bi. Direct observation of dynamic interfacial bonding and charge transfer in metal-free photocatalysts for efficient hydrogen evolution. Applied Catalysis B: Environmental 2021, 283 , 119633. https://doi.org/10.1016/j.apcatb.2020.119633
- Taimur Ahmed, Muhammad Tahir, Mei Xian Low, Yanyun Ren, Sherif Abdulkader Tawfik, Edwin L. H. Mayes, Sruthi Kuriakose, Shahid Nawaz, Michelle J. S. Spencer, Hua Chen, Madhu Bhaskaran, Sharath Sriram, Sumeet Walia. Fully Light‐Controlled Memory and Neuromorphic Computation in Layered Black Phosphorus. Advanced Materials 2021, 33
(10)
https://doi.org/10.1002/adma.202004207
- Yeonsig Nam, Hao Li, Jin Yong Lee. Site-dependent photoinduced charge carrier dynamics in nitrogen/fluorine doped TiO
2
nanoparticles. Journal of Materials Chemistry C 2021, 9
(6)
, 1992-2000. https://doi.org/10.1039/D0TC05063F
- Huadong Zeng, Xiangyue Liu, Hong Zhang, Xinlu Cheng. New theoretical insights into the photoinduced carrier transfer dynamics in WS
2
/WSe
2
van der Waals heterostructures. Physical Chemistry Chemical Physics 2021, 23
(1)
, 694-701. https://doi.org/10.1039/D0CP04517A
- Zhen-Fa Zheng, Xiang Jiang, Wei-Bin Chu, Li-Li Zhang, Hong-Li Guo, Chuan-Yu Zhao, Ya-Nan Wang, Ao-Lei Wang, Qi-Jing Zheng, Jin Zhao, , . Investigation of <i>ab initio</i> nonadiabatic molecular dynamics of excited carriers in condensed matter systems. Acta Physica Sinica 2021, 70
(17)
, 177101. https://doi.org/10.7498/aps.70.20210626
- W.X. Zhang, C.H. Shi, C. He. Novel two-dimensional Ga(In)S1-Se as high-efficiency OER catalysts for photocatalytic water splitting. Journal of Solid State Chemistry 2020, 292 , 121730. https://doi.org/10.1016/j.jssc.2020.121730
- Yating Yang, Marina V. Tokina, Wei-Hai Fang, Run Long, Oleg V. Prezhdo. Influence of tungsten doping on nonradiative electron–hole recombination in monolayer MoSe2 with Se vacancies. The Journal of Chemical Physics 2020, 153
(15)
https://doi.org/10.1063/5.0020720
- Zhaobo Zhou, Yehui Zhang, Xiwen Zhang, Xianghong Niu, Guangfen Wu, Jinlan Wang. Suppressing photoexcited electron–hole recombination in MoSe
2
/WSe
2
lateral heterostructures
via
interface-coupled state engineering: a time-domain
ab initio
study. Journal of Materials Chemistry A 2020, 8
(39)
, 20621-20628. https://doi.org/10.1039/D0TA06626E
- Sraddha Agrawal, Wei Lin, Oleg V. Prezhdo, Dhara J. Trivedi. Ab initio
quantum dynamics of charge carriers in graphitic carbon nitride nanosheets. The Journal of Chemical Physics 2020, 153
(5)
https://doi.org/10.1063/5.0010628
- Zhe Shi, Xiaohui Ren, Hui Qiao, Rui Cao, Ye Zhang, Xiang Qi, Han Zhang. Recent insights into the robustness of two-dimensional black phosphorous in optoelectronic applications. Journal of Photochemistry and Photobiology C: Photochemistry Reviews 2020, 43 , 100354. https://doi.org/10.1016/j.jphotochemrev.2020.100354
- Wei Wei, Baibiao Huang, Ying Dai. Photoexcited charge carrier behaviors in solar energy conversion systems from theoretical simulations. WIREs Computational Molecular Science 2020, 10
(3)
https://doi.org/10.1002/wcms.1441
- Ying Xuan, Huiying Quan, Zhurui Shen, Chenxi Zhang, Xiyuan Yang, Lan‐Lan Lou, Shuangxi Liu, Kai Yu. Band‐Gap and Charge Transfer Engineering in Red Phosphorus‐Based Composites for Enhanced Visible‐Light‐Driven H
2
Evolution. Chemistry – A European Journal 2020, 26
(10)
, 2285-2292. https://doi.org/10.1002/chem.201905670
- Zhaosheng Zhang, Lu Qiao, Carlos Mora-Perez, Run Long, Oleg V. Prezhdo. Pb dimerization greatly accelerates charge losses in MAPbI3: Time-domain
ab initio
analysis. The Journal of Chemical Physics 2020, 152
(6)
https://doi.org/10.1063/1.5131342
- Zhonghui Nie, Yongliang Shi, Shuchao Qin, Yuhan Wang, Hongzhu Jiang, Qijing Zheng, Yang Cui, Yuze Meng, Fengqi Song, Xiaoyong Wang, Ion C. E. Turcu, Xinran Wang, Yongbing Xu, Yi Shi, Jin Zhao, Rong Zhang, Fengqiu Wang. Tailoring exciton dynamics of monolayer transition metal dichalcogenides by interfacial electron-phonon coupling. Communications Physics 2019, 2
(1)
https://doi.org/10.1038/s42005-019-0202-0
- Honghui Shang, Adam Argondizzo, Shijing Tan, Jin Zhao, Patrick Rinke, Christian Carbogno, Matthias Scheffler, Hrvoje Petek. Electron-phonon coupling in
d
-electron solids: A temperature-dependent study of rutile
Ti
O
2
by first-principles theory and two-photon photoemission. Physical Review Research 2019, 1
(3)
https://doi.org/10.1103/PhysRevResearch.1.033153
- Xin Zhou, Marina V. Tokina, John A. Tomko, Jeffrey L. Braun, Patrick E. Hopkins, Oleg V. Prezhdo. Thin Ti adhesion layer breaks bottleneck to hot hole relaxation in Au films. The Journal of Chemical Physics 2019, 150
(18)
https://doi.org/10.1063/1.5096901
Article Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.
Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.
The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated.