ITP OpenIR  > SCI期刊论文
Wang, ZG; Qin, SJ; Wang, CL; Wang, ZG (reprint author), Chinese Acad Sci, Comp Network Informat Ctr, Beijing 100190, Peoples R China.
Properties of single-layer graphene with supercell doped by one defect only
Source PublicationINTERNATIONAL JOURNAL OF MODERN PHYSICS B
Language英语
KeywordGraphene First Principles Calculation Defect Magnetic Property Electronic Structure
AbstractGraphene 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.
2017
Volume31Issue:27Pages:1750196
Subject AreaPhysics
DOIhttp://dx.doi.org/10.1142/S021797921750196X
Funding Organization[NNSF11547177] ; [NNSF11547177] ; [NNSF11547177] ; [NNSF11547177] ; [NNSF1121403] ; [NNSF1121403] ; [NNSF1121403] ; [NNSF1121403]
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Document Type期刊论文
Identifierhttp://ir.itp.ac.cn/handle/311006/21943
CollectionSCI期刊论文
Corresponding AuthorWang, ZG (reprint author), Chinese Acad Sci, Comp Network Informat Ctr, Beijing 100190, Peoples R China.
Recommended Citation
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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