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题名: Charge transfer of edge states in zigzag silicene nanoribbons with Stone-Wales defects from first-principles
作者: Xie, T ;  Wang, R ;  Wang, SF ;  Wu, XZ
刊名: APPLIED SURFACE SCIENCE
出版日期: 2016
卷号: 383, 页码:310-316
关键词: Zigzag silicene nanoribbons ;  Stone-Wales defects ;  Electronic properties ;  First-principles
学科分类: Chemistry; Materials Science; Physics
DOI: http://dx.doi.org/10.1016/j.apsusc.2016.04.172
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.
文章类型: Article
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.
类目[WOS]: Chemistry, Physical ;  Materials Science, Coatings & Films ;  Physics, Applied ;  Physics, Condensed Matter
关键词[WOS]: TOTAL-ENERGY CALCULATIONS ;  AUGMENTED-WAVE METHOD ;  ELECTRON-GAS ;  BASIS-SET ;  SI
收录类别: SCI
项目资助者: National Science Foundation of China [11304403] ;  Fundamental Research Funds for the Central Universities of China [CDJXY300003, 106112015CDJXY300006]
语种: 英语
Citation statistics: 
内容类型: 期刊论文
URI标识: http://ir.itp.ac.cn/handle/311006/21506
Appears in Collections:理论物理所2016年知识产出_期刊论文

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Recommended Citation:
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.
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