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

被引:10
|
作者
Zhao, Huiyan [1 ,2 ]
Zhu, Pengfei [2 ]
Wang, Qian [1 ,2 ]
Cao, Huawei [3 ]
Wu, Ge [4 ]
Hao, Jinbo [4 ]
Han, Lihong [1 ,2 ]
Wu, Liyuan [1 ,2 ]
Lu, Pengfei [1 ,2 ]
机构
[1] Beijing Univ Posts & Telecommun, State Key Lab Informat Photon & Opt Commun, Beijing 100876, Peoples R China
[2] Beijing Univ Posts & Telecommun, Sch Elect Engn, Beijing 100876, Peoples R China
[3] Chinese Acad Sci, Inst Comp Technol, State Key Lab Comp Architecture, Beijing 100190, Peoples R China
[4] Xian Univ Architecture & Technol, Sch Sci, Xian 710055, Peoples R China
基金
中国国家自然科学基金; 中国博士后科学基金;
关键词
Ultraflat stanene; first-principles calculations; functionalization; electronic and topological properties;
D O I
10.1007/s11664-021-08833-8
中图分类号
TM [电工技术]; TN [电子技术、通信技术];
学科分类号
0808 ; 0809 ;
摘要
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 Gamma 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.
引用
收藏
页码:3334 / 3340
页数:7
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