ITP OpenIR  > 理论物理所2017年知识产出
Properties of single-layer graphene with supercell doped by one defect only
Wang, ZG; Qin, SJ; Wang, CL; Wang, ZG (reprint author), Chinese Acad Sci, Comp Network Informat Ctr, Beijing 100190, Peoples R China.
2017
发表期刊INTERNATIONAL JOURNAL OF MODERN PHYSICS B
卷号31期号:27页码:1750196
文章类型Article
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.
关键词Graphene First Principles Calculation Defect Magnetic Property Electronic Structure
学科领域Physics
资助者[NNSF11547177] ; [NNSF11547177] ; [NNSF1121403] ; [NNSF1121403] ; [NNSF11547177] ; [NNSF11547177] ; [NNSF1121403] ; [NNSF1121403]
DOIhttp://dx.doi.org/10.1142/S021797921750196X
关键词[WOS]METAL
语种英语
资助者[NNSF11547177] ; [NNSF11547177] ; [NNSF1121403] ; [NNSF1121403] ; [NNSF11547177] ; [NNSF11547177] ; [NNSF1121403] ; [NNSF1121403]
WOS类目Physics, Applied ; Physics, Condensed Matter ; Physics, Mathematical
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文献类型期刊论文
条目标识符http://ir.itp.ac.cn/handle/311006/21943
专题理论物理所2017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.
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GB/T 7714
Wang, ZG,Qin, SJ,Wang, CL,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 Wang, ZG,Qin, SJ,Wang, CL,&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 Wang, ZG,et al."Properties of single-layer graphene with supercell doped by one defect only".INTERNATIONAL JOURNAL OF MODERN PHYSICS B 31.27(2017):1750196.
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