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

doi:10.1007/s11664-021-08833-8

	Electronic and Topological Properties of Ultraflat Stanene Functionalized by Hydrogen and Halogen Atoms
	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
	2021-03-18
发表期刊	JOURNAL OF ELECTRONIC MATERIALS
ISSN	0361-5235
页码	7
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.
关键词	Ultraflat stanene first-principles calculations functionalization electronic and topological properties
DOI	10.1007/s11664-021-08833-8
收录类别	SCI
语种	英语
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
WOS类目	Engineering, Electrical & Electronic ; Materials Science, Multidisciplinary ; Physics, Applied
WOS记录号	WOS:000630276900001
出版者	SPRINGER
引用统计	被引频次：10[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://119.78.100.204/handle/2XEOYT63/16814
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.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
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.