ITP OpenIR  > 理论物理所2016年知识产出
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.
2016
发表期刊APPLIED SURFACE SCIENCE
卷号383页码:310-316
文章类型Article
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.
关键词Zigzag Silicene Nanoribbons Stone-wales Defects Electronic Properties First-principles
学科领域Chemistry ; Materials Science ; Physics
资助者National Science Foundation of China [11304403] ; National Science Foundation of China [11304403] ; Fundamental Research Funds for the Central Universities of China [CDJXY300003, 106112015CDJXY300006] ; Fundamental Research Funds for the Central Universities of China [CDJXY300003, 106112015CDJXY300006] ; National Science Foundation of China [11304403] ; National Science Foundation of China [11304403] ; Fundamental Research Funds for the Central Universities of China [CDJXY300003, 106112015CDJXY300006] ; Fundamental Research Funds for the Central Universities of China [CDJXY300003, 106112015CDJXY300006]
DOIhttp://dx.doi.org/10.1016/j.apsusc.2016.04.172
关键词[WOS]TOTAL-ENERGY CALCULATIONS ; AUGMENTED-WAVE METHOD ; ELECTRON-GAS ; BASIS-SET ; SI
收录类别SCI
语种英语
资助者National Science Foundation of China [11304403] ; National Science Foundation of China [11304403] ; Fundamental Research Funds for the Central Universities of China [CDJXY300003, 106112015CDJXY300006] ; Fundamental Research Funds for the Central Universities of China [CDJXY300003, 106112015CDJXY300006] ; National Science Foundation of China [11304403] ; National Science Foundation of China [11304403] ; Fundamental Research Funds for the Central Universities of China [CDJXY300003, 106112015CDJXY300006] ; Fundamental Research Funds for the Central Universities of China [CDJXY300003, 106112015CDJXY300006]
WOS类目Chemistry, Physical ; Materials Science, Coatings & Films ; Physics, Applied ; Physics, Condensed Matter
引用统计
文献类型期刊论文
条目标识符http://ir.itp.ac.cn/handle/311006/21506
专题理论物理所2016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.
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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.
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