Opening Band Gap of Graphene by Chemical Doping: a First Principles Study

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摘要 Single atom chemically doped graphene has been theoretically studied by density functional theory. The largest band gap, 0.62 eV, appears in arsenic atom doped graphene, then 0.60 eV comes by the tin atom, whose deformations can neither be ignored. It is also found that oxygen and iron single atom embedded graphene can open band gap by 0.52 and 0.54 eV, respectively. Moreover, doping O atom shows little distortion and high stability by charge redistribution. The band gap of Fe doped graphene is opened by orbital hybridization. The other heteroatom doped results are a little inferior to them.

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	管小敏
	张红雨
	张孟
	罗有华

关键词 ： grapheme, chemical doping, DFT, band gap

Abstract：Single atom chemically doped graphene has been theoretically studied by density functional theory. The largest band gap, 0.62 eV, appears in arsenic atom doped graphene, then 0.60 eV comes by the tin atom, whose deformations can neither be ignored. It is also found that oxygen and iron single atom embedded graphene can open band gap by 0.52 and 0.54 eV, respectively. Moreover, doping O atom shows little distortion and high stability by charge redistribution. The band gap of Fe doped graphene is opened by orbital hybridization. The other heteroatom doped results are a little inferior to them.

Key words： grapheme chemical doping DFT band gap

收稿日期: 2013-09-09 出版日期: 2014-04-16

基金资助:Supported by the Fundamental Research Funds for the Central Universities (No. WM1214043), the National Natural Science Foundation of China (No. 11204079) and the Natural Science Foundation of Shanghai (No. 12ZR1407000)

通讯作者: 罗有华: yhluo@ecust.edu.cn E-mail: yhluo@ecust.edu.cn

作者简介: 罗有华: yhluo@ecust.edu.cn

引用本文:

管小敏;张红雨;张孟;罗有华; . Opening Band Gap of Graphene by Chemical Doping: a First Principles Study[J]. 结构化学, 2014, 33(4): 513-518.
GUAN Xiao-Min;ZHANG Hong-Yu;ZHANG Meng;LUO You-Hua. Opening Band Gap of Graphene by Chemical Doping: a First Principles Study. CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2014, 33(4): 513-518.

链接本文:

http://manu30.magtech.com.cn/jghx/CN/ 或 http://manu30.magtech.com.cn/jghx/CN/Y2014/V33/I4/513

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