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Gallium bismuth halide GaBi-X2 (X = I, Br, Cl) monolayers with distorted hexagonal framework: Novel room-temperature quantum spin Hall insulators

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Abstract

Quantum spin Hall (QSH) insulators with a large topologically nontrivial bulk gap are crucial for future applications of the QSH effect. Among these, group III–V monolayers and their halides, which have a chair structure (regular hexagonal framework), have been widely studied. Using first-principles calculations, we formulate a new structure model for the functionalized group III–V monolayers, which consist of rectangular GaBi-X2 (X = I, Br, Cl) monolayers with a distorted hexagonal framework (DHF). These structures have a far lower energy than the GaBi-X2 monolayers with a chair structure. Remarkably, the DHF GaBi-X2 monolayers are all QSH insulators, which exhibit sizeable nontrivial bandgaps ranging from 0.17 to 0.39 eV. The bandgaps can be widely tuned by applying different spin-orbit coupling strengths, resulting in a distorted Dirac cone.

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Acknowledgements

This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation-Flanders (FWO) and the Flemish Government–department EWI.

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Authors and Affiliations

  1. Department of Physics, University of Antwerp, Groenenborgerlaan 171, B-2020, Antwerp, Belgium

    Linyang Li, Ortwin Leenaerts & François M. Peeters

  2. International Center for Quantum Materials, Peking University, Beijing, 100871, China

    Xiangru Kong

  3. School of Physics and State Key Laboratory of Crystal Materials, Shandong University, Jinan, 250100, China

    Xin Chen & Mingwen Zhao

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  1. Linyang Li
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  2. Ortwin Leenaerts
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  3. Xiangru Kong
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  4. Xin Chen
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  5. Mingwen Zhao
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  6. François M. Peeters
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Correspondence to Linyang Li, Ortwin Leenaerts, Xiangru Kong or François M. Peeters.

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Gallium bismuth halide GaBi-X2 (X = I, Br, Cl) monolayers with distorted hexagonal framework: Novel room-temperature quantum spin Hall insulators

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Li, L., Leenaerts, O., Kong, X. et al. Gallium bismuth halide GaBi-X2 (X = I, Br, Cl) monolayers with distorted hexagonal framework: Novel room-temperature quantum spin Hall insulators. Nano Res. 10, 2168–2180 (2017). https://doi.org/10.1007/s12274-017-1464-z

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  • DOI: https://doi.org/10.1007/s12274-017-1464-z

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