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Electronic and Topological Properties of Ultraflat Stanene Functionalized by Hydrogen and Halogen Atoms

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Abstract

Chemical modification can effectively control the quantum spin Hall (QSH) state by changing the lattice constant or topological phase transition. We functionalized ultraflat stanene with hydrogen and halogens on a single side (s-SnX) and both sides (b-SnX). It was found that the buckled heights of the neighboring Sn atoms for s-SnX were still zero, while b-SnX changed into a buckled structure, which is consistent with previous studies. In this work, the electronic and topological properties of s-SnX (X = H, F, Cl, Br, I) were mainly studied based on first-principles calculations. We predicted that s-SnF, s-SnCl and s-SnBr would be topological insulators (TIs). It was found that the band structures of s-SnF, s-SnCl, s-SnBr have s-p band inversions and semimetal-to-semiconductor transitions considering spin orbit coupling (SOC) with the largest band gap of 0.25 eV. The edge bands of calculating the edge states cross linearly, and the numbers of edge bands passing through the zero energy level between –X and Γ point are odd, indicating that s-SnF, s-SnCl and s-SnBr are TIs. Ultraflat stanene functionalized by hydrogen and halogen atoms can effectively control QSH states. It is proved that functionalization provides more choices for topological insulator materials and topological device applications.

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Acknowledgments

This work was supported by the National Natural Science Foundation of China (Nos. 11904370, 61675032), National Key Research and Development Program of China (Nos. 2017YFB0405100, 2018YFB0406601), Foundation of Laboratory of Computational Physics (No. 6142A05180303) and Fund of State Key Laboratory of IPOC (BUPT) (No. IPOC2019ZZ04), P. R. China. LW thanks the support funded by China Postdoctoral Science Foundation (No. 2019M660563).

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Authors and Affiliations

  1. State Key Laboratory of Information Photonics and Optical Communications, Bei**g University of Posts and Telecommunications, Bei**g, 100876, China

    Huiyan Zhao, Qian Wang, Lihong Han, Liyuan Wu & Pengfei Lu

  2. School of Electronic Engineering, Bei**g University of Posts and Telecommunications, Bei**g, 100876, China

    Huiyan Zhao, Pengfei Zhu, Qian Wang, Lihong Han, Liyuan Wu & Pengfei Lu

  3. State Key Laboratory of Computer Architecture, Institute of Computing Technology, Chinese Academy of Sciences, Bei**g, 100190, China

    Huawei Cao

  4. School of Science, **’an University of Architecture and Technology, **’an, 710055, China

    Ge Wu & **bo Hao

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  1. Huiyan Zhao
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Zhao, H., Zhu, P., Wang, Q. et al. Electronic and Topological Properties of Ultraflat Stanene Functionalized by Hydrogen and Halogen Atoms. J. Electron. Mater. 50, 3334–3340 (2021). https://doi.org/10.1007/s11664-021-08833-8

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