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Strong Variation of Electronic Properties of MoS2 and WS2 Nanotubes in the Presence of External Electric Fields

  • Nourdine Zibouche*
    Nourdine Zibouche
    Department of Chemistry, University of Bath, Claverton Down, Bath BA2 7AY, United Kingdom
    Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United Kingdom
    *E-mail: [email protected]
  • Pier Philipsen
    Pier Philipsen
    Software for Chemistry & Materials BV, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands
  • , and 
  • Agnieszka Kuc*
    Agnieszka Kuc
    Abteilung Ressourcenökologie, Forschungsstelle Leipzig, Helmholtz-Zentrum Dresden-Rossendorf, Permoserstrasse 15, 04318 Leipzig, Germany
    *E-mail: [email protected]
Cite this: J. Phys. Chem. C 2019, 123, 6, 3892–3899
Publication Date (Web):January 28, 2019
Copyright © 2019 American Chemical Society

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    Abstract Image

    Transition-metal dichalcogenides attracted a huge international research focus from the point of two-dimensional materials. These materials exist also as nanotubes; however, they have been mostly studied for their lubricant properties. Despite their interesting electronic properties, quite similar to their 2D counterparts, nanotubes remain much less explored. Like in 2D materials, electronic properties of nanotubes can be strongly modulated by external means such as strain or electric field. Here, we report on the effect of external electric fields on the electronic properties of MoS2 and WS2 nanotubes using density functional theory. We show that the electric field induces a strong polarization in these nanotubes, which results in a nearly linear decrease of the band gaps with the field strength and eventually in a semiconductor-metal transition. In particular for large tube diameters, this transition can occur for field strengths between 1–2 V·nm–1. This is an order of magnitude weaker than fields required to close the band gaps in the corresponding 2D mono- and bilayers of transition-metal dichalcogenides. We also observe splittings of the degenerate valence and conduction band states due to the Stark effect. Furthermore, we show that the work-function of these nanotubes can be modulated under the applied external electric field, which also depends on the chirality and the tube diameter. Finally, we examine the effect of external electric field on dielectric properties of these materials. The field strengths applied here for the calculation of RPA dielectric function do not significantly affect the optical absorption spectra. However, the armchair nanotubes are found to undergo a red-shift in absorption toward the visible range with the tube diameter and noticeable plasmon excitations compared to the zigzag ones. Accordingly, these findings provide a physical basis for potential applications of transition-metal dichalcogenide nanotubes in nano- and optoelectronics. As such, they could be used as logical switches, even at moderate field strengths that can be achieved experimentally, for example by applying a gate voltage.

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    The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jpcc.8b11411.

    • Table S1: splitting values (Δsplit) of CBM and VBM at Γ and K of (n,0) and (n,n) MoS2 and WS2 nanotubes; Figure S1: CBM and VBM of (n,0) and (n,n) MoS2 and WS2 nanotubes versus external electric field; Figure S2: joint density of states of zigzag (n,0) (top) and armchair (n,n) (bottom) nanotubes as function of the external electric field (PDF)

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    Cited By

    This article is cited by 11 publications.

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    2. Hui Chen, Jiwei Zhang, Dongxiao Kan, Jiabei He, Mengshan Song, Jianhua Pang, Songrui Wei, Kaiyun Chen. The Recent Progress of Two-Dimensional Transition Metal Dichalcogenides and Their Phase Transition. Crystals 2022, 12 (10) , 1381.
    3. Shaoqian Yin, Qingqing Luo, Dong Wei, Gaofu Guo, Xiaoxin Sun, Yi Li, Yanan Tang, Zhen Feng, Xianqi Dai. Strain and external electric field modulation of the electronic and optical properties of GaN/WSe2 vdWHs. Physica E: Low-dimensional Systems and Nanostructures 2022, 142 , 115258.
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    7. Arpit Bhardwaj, Abhiraj Sharma, Phanish Suryanarayana. Torsional strain engineering of transition metal dichalcogenide nanotubes: an ab initio study. Nanotechnology 2021, 32 (47) , 47LT01.
    8. Dongsheng Chen, Haifeng Chen, Shiqian Hu, Hang Guo, Swellam W. Sharshir, Meng An, Weigang Ma, Xing Zhang. Influence of atomic-scale defect on thermal conductivity of single-layer MoS2 sheet. Journal of Alloys and Compounds 2020, 831 , 154875.
    9. M. Idrees, H. U. Din, Shafiq Ur Rehman, M. Shafiq, Yasir Saeed, H. D. Bui, Chuong V. Nguyen, Bin Amin. Electronic properties and enhanced photocatalytic performance of van der Waals heterostructures of ZnO and Janus transition metal dichalcogenides. Physical Chemistry Chemical Physics 2020, 22 (18) , 10351-10359.
    10. Yanzong Wang, Rui Huang, Fanjie Kong, Benling Gao, Guannan Li, Feng Liang, Guang Hu. Tunable electronic and optical properties of the MoS2/MoSe2 heterostructure nanotubes. Superlattices and Microstructures 2019, 132 , 106156.
    11. Marco Serra, Raul Arenal, Reshef Tenne. An overview of the recent advances in inorganic nanotubes. Nanoscale 2019, 11 (17) , 8073-8090.

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