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题名: Local charge states in hexagonal boron nitride with Stone-Wales defects
作者: Wang, R ;  Yang, JL ;  Wu, XZ ;  Wang, SF
刊名: NANOSCALE
出版日期: 2016
卷号: 8, 期号:15, 页码:8210-8219
学科分类: Chemistry; Science & Technology - Other Topics; Materials Science; Physics
DOI: http://dx.doi.org/10.1039/c5nr09099g
通讯作者: Wang, R (reprint author), Chongqing Univ, Inst Struct & Funct, Chongqing 400044, Peoples R China. ;  Wang, R (reprint author), Chongqing Univ, Dept Phys, Chongqing 400044, Peoples R China. ;  Wang, R (reprint author), Chinese Acad Sci, Inst Theoret Phys, State Key Lab Theoret Phys, Beijing 100190, Peoples R China.
文章类型: Article
英文摘要: A Stone-Wales (SW) defect is the simplest topological defect in graphene-like materials and can be potentially employed to design electronic devices. In this paper, we have systematically investigated the formation, structural, and electronic properties of the neutral and charged SW defects in hexagonal boron nitride (BN) using first-principles calculations. The transition states and energy barrier for the formation of SW defects demonstrate that the defected BN is stable. Our calculations show that there are two in-gap defect levels, which originate from the asymmetrical pentagon-heptagon pairs. The local defect configurations and electronic properties are sensitive to their charge states induced by the defect levels. The electronic band structures show that the negative and positive charged defects are mainly determined by shifting the conduction band minimum (CBM) and valence band maximum (VBM) respectively, and the SW-defected BN can realize -1 and +1 spin-polarized charge states. The effects of carbon (C) substitution on neutral and charged SW-defected BN have also been studied. Our results indicate that the C substitution of B in BN is in favour of the formation of SW defects. Structural and electronic calculations show rich charge-dependent properties of C substitutions in SW-defected BN, thus our theoretical study is important for various applications in the design of BN nanostructure-based devices.
类目[WOS]: Chemistry, Multidisciplinary ;  Nanoscience & Nanotechnology ;  Materials Science, Multidisciplinary ;  Physics, Applied
关键词[WOS]: BRILLOUIN-ZONE INTEGRATIONS ;  TOTAL-ENERGY CALCULATIONS ;  AUGMENTED-WAVE METHOD ;  MAGNETIC-PROPERTIES ;  ELECTRON-GAS ;  BASIS-SET ;  NANORIBBONS ;  GRAPHENE ;  NANOTUBES ;  CARBON
收录类别: SCI
项目资助者: National Science Foundation of China [11304403, 11547305] ;  Fundamental Research Funds for the Central Universities of China [06112015CDJXY300006]
语种: 英语
Citation statistics: 
内容类型: 期刊论文
URI标识: http://ir.itp.ac.cn/handle/311006/21821
Appears in Collections:理论物理所2016年知识产出_期刊论文

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Recommended Citation:
Wang, R,Yang, JL,Wu, XZ,et al. Local charge states in hexagonal boron nitride with Stone-Wales defects[J]. NANOSCALE,2016,8(15):8210-8219.
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