Properties of single-layer graphene with supercell doped by one defect only
文献类型：期刊论文
| 作者 | Qin, SJ ; Wang, CL; Wang, ZG (reprint author), Chinese Acad Sci, Comp Network Informat Ctr, Beijing 100190, Peoples R China.; Wang, ZG
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| 刊名 | INTERNATIONAL JOURNAL OF MODERN PHYSICS B
 |
| 出版日期 | 2017 |
| 卷号 | 31期号:27页码:1750196 |
| 关键词 | Graphene First Principles Calculation Defect Magnetic Property Electronic Structure |
| DOI | http://dx.doi.org/10.1142/S021797921750196X |
| 英文摘要 | Graphene has vast promising applications in nanoelectronics and spintronics because of its unique magnetic and electronic properties. Making use of an ab initio spin-polarized density functional theory, implemented by the method of the Heyd Scuseria-Ernzerhof 06 (HSE06) hybrid functional, the properties of various defect dopants in a supercell of a semi-metal monolayer graphene were investigated. We found from our calculation that introducing one defect dopant in a supercell would break the spin sublattice symmetry, and will induce a magnetic state at some appropriate doping concentrations. This paper systematically analyzes the magnetic effects of three types of defects on graphene, that is, vacancy, substitutional dopant and adatoms. Different types of defects will induce various new properties in graphene. The energies and electronic properties of these three types of defects were also calculated. |
| 学科主题 | Physics |
| 语种 | 英语 |
| 源URL | [http://ir.itp.ac.cn/handle/311006/21943]  |
| 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, ZG (reprint author), Chinese Acad Sci, Comp Network Informat Ctr, Beijing 100190, Peoples R China. |
| 推荐引用方式 GB/T 7714 | Qin, SJ,Wang, CL,Wang, ZG ,et al. Properties of single-layer graphene with supercell doped by one defect only[J]. INTERNATIONAL JOURNAL OF MODERN PHYSICS B,2017,31(27):1750196. |
| APA | Qin, SJ,Wang, CL,Wang, ZG ,&Wang, ZG.(2017).Properties of single-layer graphene with supercell doped by one defect only.INTERNATIONAL JOURNAL OF MODERN PHYSICS B,31(27),1750196. |
| MLA | Qin, SJ,et al."Properties of single-layer graphene with supercell doped by one defect only".INTERNATIONAL JOURNAL OF MODERN PHYSICS B 31.27(2017):1750196. |
入库方式： OAI收割
来源：理论物理研究所
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