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

文献类型：期刊论文

作者Zhao, Huiyan2,3; Zhu, Pengfei3; Wang, Qian2,3; Cao, Huawei1; Wu, Ge4; Hao, Jinbo4; Han, Lihong2,3; Wu, Liyuan2,3; Lu, Pengfei2,3
刊名JOURNAL OF ELECTRONIC MATERIALS
出版日期2021-03-18
页码7
ISSN号0361-5235
关键词Ultraflat stanene first-principles calculations functionalization electronic and topological properties
DOI10.1007/s11664-021-08833-8
英文摘要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.
资助项目National Natural Science Foundation of China[11904370] ; National Natural Science Foundation of China[61675032] ; National Key Research and Development Program of China[2017YFB0405100] ; National Key Research and Development Program of China[2018YFB0406601] ; Foundation of Laboratory of Computational Physics[6142A05180303] ; Fund of State Key Laboratory of IPOC (BUPT), P. R. China[IPOC2019ZZ04] ; China Postdoctoral Science Foundation[2019M660563]
WOS研究方向Engineering ; Materials Science ; Physics
语种英语
出版者SPRINGER
WOS记录号WOS:000630276900001
源URL[http://119.78.100.204/handle/2XEOYT63/16813]  
专题中国科学院计算技术研究所期刊论文_英文
通讯作者Wu, Liyuan; Lu, Pengfei
作者单位1.Chinese Acad Sci, Inst Comp Technol, State Key Lab Comp Architecture, Beijing 100190, Peoples R China
2.Beijing Univ Posts & Telecommun, State Key Lab Informat Photon & Opt Commun, Beijing 100876, Peoples R China
3.Beijing Univ Posts & Telecommun, Sch Elect Engn, Beijing 100876, Peoples R China
4.Xian Univ Architecture & Technol, Sch Sci, Xian 710055, Peoples R China
推荐引用方式
GB/T 7714		 Zhao, Huiyan,Zhu, Pengfei,Wang, Qian,et al. Electronic and Topological Properties of Ultraflat Stanene Functionalized by Hydrogen and Halogen Atoms[J]. JOURNAL OF ELECTRONIC MATERIALS,2021:7.
APA Zhao, Huiyan.,Zhu, Pengfei.,Wang, Qian.,Cao, Huawei.,Wu, Ge.,...&Lu, Pengfei.(2021).Electronic and Topological Properties of Ultraflat Stanene Functionalized by Hydrogen and Halogen Atoms.JOURNAL OF ELECTRONIC MATERIALS,7.
MLA Zhao, Huiyan,et al."Electronic and Topological Properties of Ultraflat Stanene Functionalized by Hydrogen and Halogen Atoms".JOURNAL OF ELECTRONIC MATERIALS (2021):7.

入库方式： OAI收割

来源：计算技术研究所

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