ITP OpenIR  > 理论物理所2015年知识产出
Fluorine adsorption on the graphene films: From metal to insulator
Wang, ZG; Qin, SJ; Wang, CL; Hui, Q; Hui, Q (reprint author), Southwest Univ, Fac Mat & Energy, Chongqing 400715, Peoples R China.
2015
发表期刊COMPUTATIONAL MATERIALS SCIENCE
卷号97期号:0页码:14-19
文章类型Article
摘要Electronic structures of fluorinated graphene are investigated by calculations using first-principle density functional theory (DFT). Our results suggest that the average charges on carbons reduce and the adsorption energies increase along with increasing coverages, this agrees with other theoretical/experimental works which show that F adsorption causes p-doping to the graphene. All of the stable configurations with different coverages have a band gap except for the case with one atom adsorption which is metallic. There is a magnetic moment when the number of F adatoms in a supercell on graphene sheet is odd. The magnetism comes from the distortion caused by the interaction between F atom and graphene, which was also manifested in the experimental works of Nair et al. (2012). The band gap range implies that fluorinated graphene, at certain coverage levels, might be useful for solar applications. (C) 2014 Elsevier B.V. All rights reserved.
关键词First Principles Graphene Fluorine Adsorption Magnetic And Electronic Properties
学科领域Materials Science
DOIhttp://dx.doi.org/10.1016/j.commatsci.2014.09.018
关键词[WOS]DOPED GRAPHENE ; EFFICIENCY ; GRAPHITE
收录类别SCI
语种英语
WOS类目Materials Science, Multidisciplinary
引用统计
文献类型期刊论文
条目标识符http://ir.itp.ac.cn/handle/311006/21105
专题理论物理所2015年知识产出
通讯作者Hui, Q (reprint author), Southwest Univ, Fac Mat & Energy, Chongqing 400715, Peoples R China.
推荐引用方式
GB/T 7714
Wang, ZG,Qin, SJ,Wang, CL,et al. Fluorine adsorption on the graphene films: From metal to insulator[J]. COMPUTATIONAL MATERIALS SCIENCE,2015,97(0):14-19.
APA Wang, ZG,Qin, SJ,Wang, CL,Hui, Q,&Hui, Q .(2015).Fluorine adsorption on the graphene films: From metal to insulator.COMPUTATIONAL MATERIALS SCIENCE,97(0),14-19.
MLA Wang, ZG,et al."Fluorine adsorption on the graphene films: From metal to insulator".COMPUTATIONAL MATERIALS SCIENCE 97.0(2015):14-19.
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