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Controlling the Quantum Spin Hall Edge States in Two-Dimensional Transition Metal Dichalcogenides

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Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Phys. Chem. Lett. 2020, 11, 17, 6964-6969
    Physical Insights into Quantum Phenomena and Function

    Controlling the Quantum Spin Hall Edge States in Two-Dimensional Transition Metal Dichalcogenides
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    • Artem Pulkin*
      Artem Pulkin
      Institute of Physics, Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland
      *Email: [email protected]
      More by Artem Pulkin
    • Oleg V. Yazyev*
      Oleg V. Yazyev
      Institute of Physics, Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland
      National Centre for Computational Design and Discovery of Novel Materials MARVEL, Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland
      *Email: [email protected]
      More by Oleg V. Yazyev
      Orcidhttp://orcid.org/0000-0001-7281-3199
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    The Journal of Physical Chemistry Letters

    Cite this: J. Phys. Chem. Lett. 2020, 11, 17, 6964–6969
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    https://doi.org/10.1021/acs.jpclett.0c00859
    Published July 31, 2020
    Copyright © 2020 American Chemical Society
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    Abstract

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    Two-dimensional transition metal dichalcogenides (TMDs) of Mo and W in their 1T′ crystalline phase host the quantum spin Hall (QSH) insulator phase. We address the electronic properties of the QSH edge states by means of first-principles calculations performed on realistic models of edge terminations of different stoichiometries. The QSH edge states show a tendency to have complex band dispersions and coexist with topologically trivial edge states. We nevertheless identify two stable edge terminations that allow isolation of a pair of helical edge states within the band gap of TMDs, with monolayer 1T′-WSe2 being the most promising material. We also characterize the finite-size effects in the electronic structure of 1T′-WSe2 nanoribbons. Our results provide guidance to the experimental studies and possible practical applications of QSH edge states in monolayer 1T′-TMDs.

    Copyright © 2020 American Chemical Society

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    Supporting Information

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    The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.jpclett.0c00859.

    • Formation energy diagrams (Figure S1) and edge-state band dispersions (Figures S2–S4) of all six investigated monolayer 1T′-TMDs (PDF)

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    Cited By

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    This article is cited by 7 publications.

    1. Pravrati Taank, Riyanka Karmakar, Rituraj Sharma, Rajesh Kumar Yadav, Megha Shrivastava, Naresh Chandra Maurya, Tuhin Kumar Maji, Debjani Karmakar, K. V. Adarsh. An Insightful Picture of Multi-Particle Recombination in Few-Layer MoS2 Nanosheets. The Journal of Physical Chemistry C 2022, 126 (1) , 416-422. https://doi.org/10.1021/acs.jpcc.1c09283
    2. Sara Ahmed A., Xinyong Cai, Mohanad M.E. Ali, Hongyan Wang. Exploring the adsorption characteristics of toxic CO gas on pristine, defective, and transition metal-doped I-AsP monolayer. Computational and Theoretical Chemistry 2024, 1232 , 114464. https://doi.org/10.1016/j.comptc.2024.114464
    3. Guo-Xiang Chen, Rui-Yun Du, Dou-Dou Wang, Zhe Chen, Shuai Liu, Jian-Min Zhang. Adsorption of NO gas molecule on the vacancy defected and transition metal doped antimonene: A first-principles study. Vacuum 2023, 207 , 111654. https://doi.org/10.1016/j.vacuum.2022.111654
    4. Weiwei Xu, Ting Sun, Yingzhao Jiang, Xiaoying Qu, Xia Yan, Liyang Wang, Xinfeng Wang, Jinbao Huang, Xiaozhi Wu. Topological states in MoS2 and WS2 monolayers with stacking faults induced period line defects: First-principles calculations. Physics Letters A 2022, 451 , 128398. https://doi.org/10.1016/j.physleta.2022.128398
    5. Linhao Han, Long Lin, Kun Xie, Chao Deng, Zehua Chen, Hualong Tao. Adsorption and sensing of CO on VS2 monolayer decorated with transition metals (Cr, Mn, Fe, Co, Ni): A first-principles study. FlatChem 2022, 34 , 100389. https://doi.org/10.1016/j.flatc.2022.100389
    6. Yinti Ren, Yijian Hu, Liang Hu, Yuantao Chen, Li Huang, Xingqiang Shi. Mo-edge reconstructions in Mo Se 2 and Mo S 2 : Reexamination of the mechanism. Physical Review B 2021, 104 (11) https://doi.org/10.1103/PhysRevB.104.115406
    7. Al-Moatasem El-Sayed, Heribert Seiler, Hans Kosina, Markus Jech, Dominic Waldhor, Viktor Sverdlov. First Principles Evaluation of Topologically Protected Edge States in MoS 2 1T′ Nanoribbons with Realistic Terminations. 2021, 1-4. https://doi.org/10.1109/EuroSOI-ULIS53016.2021.9560183
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    The Journal of Physical Chemistry Letters

    Cite this: J. Phys. Chem. Lett. 2020, 11, 17, 6964–6969
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.jpclett.0c00859
    Published July 31, 2020
    Copyright © 2020 American Chemical Society
    Request reuse permissions

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