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题名: Fluorine adsorption on the graphene films: From metal to insulator
作者: Wang, ZG;  Qin, SJ;  Wang, CL;  Hui, Q
刊名: COMPUTATIONAL MATERIALS SCIENCE
出版日期: 2015
卷号: 97, 期号:0, 页码:14-19
关键词: First principles ;  Graphene ;  Fluorine adsorption ;  Magnetic and electronic properties
学科分类: Materials Science
DOI: http://dx.doi.org/10.1016/j.commatsci.2014.09.018
通讯作者: Hui, Q (reprint author), Southwest Univ, Fac Mat & Energy, Chongqing 400715, Peoples R China.
文章类型: Article
英文摘要: 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.
类目[WOS]: Materials Science, Multidisciplinary
关键词[WOS]: DOPED GRAPHENE ;  EFFICIENCY ;  GRAPHITE
收录类别: SCI
语种: 英语
Citation statistics: 
内容类型: 期刊论文
URI标识: http://ir.itp.ac.cn/handle/311006/21105
Appears in Collections:理论物理所2015年知识产出_期刊论文

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Recommended Citation:
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.
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