Charge transfer of edge states in zigzag silicene nanoribbons with Stone-Wales defects from first-principles

doi:http://dx.doi.org/10.1016/j.apsusc.2016.04.172

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	Charge transfer of edge states in zigzag silicene nanoribbons with Stone-Wales defects from first-principles
	Xie, T; Wang, R; Wang, SF; Wu, XZ; Wu, XZ (reprint author), Chongqing Univ, Inst Struct & Funct, Chongqing 400044, Peoples R China.; Wu, XZ (reprint author), Chongqing Univ, Dept Phys, Chongqing 400044, Peoples R China.
刊名	APPLIED SURFACE SCIENCE
	2016
卷号	383 页码:310-316
关键词	Zigzag Silicene Nanoribbons Stone-wales Defects Electronic Properties First-principles
DOI	http://dx.doi.org/10.1016/j.apsusc.2016.04.172
英文摘要	Stone-Wales (SW) defects are favorably existed in graphene-like materials with honeycomb lattice structure and potentially employed to change the electronic properties in band engineering. In this paper, we investigate structural and electronic properties of SW defects in silicene sheet and its nanoribbons as a function of their concentration using the methods of periodic boundary conditions with first-principles calculations. We first calculate the formation energy, structural properties, and electronic band structures of SW defects in silicene sheet, with dependence on the concentration of SW defects. Our results show a good agreement with available values from the previous first-principles calculations. The energetics, structural aspects, and electronic properties of SW defects with dependence on defect concentration and location in edge-hydrogenated zigzag silicene nanoribbons are obtained. For all calculated concentrations, the SW defects prefer to locate at the edge due to the lower formation energy. The SW defects at the center of silicene nanoribbons slightly influence on the electronic properties, whereas the SW defects at the edge of silicene nanoribbons split the degenerate edge states and induce a sizable gap, which depends on the concentration of defects. It is worth to find that the SW defects produce a perturbation repulsive potential, which leads the decomposed charge of edge states at the side with defect to transfer to the other side without defect. (C) 2016 Elsevier B.V. All rights reserved.
学科主题	Chemistry ; Materials Science ; Physics
语种	英语
内容类型	期刊论文
源URL	[http://ir.itp.ac.cn/handle/311006/21506]
专题	理论物理研究所_理论物理所1978-2010年知识产出
通讯作者	Wu, XZ (reprint author), Chongqing Univ, Inst Struct & Funct, Chongqing 400044, Peoples R China.; Wu, XZ (reprint author), Chongqing Univ, Dept Phys, Chongqing 400044, Peoples R China.
推荐引用方式 GB/T 7714	Xie, T,Wang, R,Wang, SF,et al. Charge transfer of edge states in zigzag silicene nanoribbons with Stone-Wales defects from first-principles[J]. APPLIED SURFACE SCIENCE,2016,383:310-316.
APA	Xie, T,Wang, R,Wang, SF,Wu, XZ,Wu, XZ ,&Wu, XZ .(2016).Charge transfer of edge states in zigzag silicene nanoribbons with Stone-Wales defects from first-principles.APPLIED SURFACE SCIENCE,383,310-316.
MLA	Xie, T,et al."Charge transfer of edge states in zigzag silicene nanoribbons with Stone-Wales defects from first-principles".APPLIED SURFACE SCIENCE 383(2016):310-316.