Local charge states in hexagonal boron nitride with Stone-Wales defects
文献类型：期刊论文
| 作者 | Wang, R; Yang, JL; Wu, XZ; Wang, SF; 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. |
| 刊名 | NANOSCALE
 |
| 出版日期 | 2016 |
| 卷号 | 8期号:15页码:8210-8219 |
| DOI | http://dx.doi.org/10.1039/c5nr09099g |
| 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. |
| 学科主题 | Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics |
| 语种 | 英语 |
| 源URL | [http://ir.itp.ac.cn/handle/311006/21821]  |
| 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 | 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. |
| 推荐引用方式 GB/T 7714 | 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. |
| APA | Wang, R.,Yang, JL.,Wu, XZ.,Wang, SF.,Wang, R .,...&Wang, R .(2016).Local charge states in hexagonal boron nitride with Stone-Wales defects.NANOSCALE,8(15),8210-8219. |
| MLA | Wang, R,et al."Local charge states in hexagonal boron nitride with Stone-Wales defects".NANOSCALE 8.15(2016):8210-8219. |
入库方式： OAI收割
来源：理论物理研究所
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