| Opening Band Gap of Graphene by Chemical Doping: a First Principles Study |
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| 作者姓名： | GUAN Xiao-Min ZHANG Hong-Yu ZHANG Meng LUO You-Hua |
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| 基金项目： | 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） |
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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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| 关 键 词： | 掺杂石墨 第一原理 带隙 化学 兴奋剂 密度泛函理论 锡原子 高稳定性 |
Opening Band Gap of Graphene by Chemical Doping： a First Principles Study |
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| GUAN Xiao-Min,ZHANG Hong-Yu,ZHANG Meng,LUO You-Hua.Opening Band Gap of Graphene by Chemical Doping: a First Principles Study[J].Chinese Journal of Structural Chemistry,2014,33(4):513-518. |
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| Authors: | GUAN Xiao-Min ZHANG Hong-Yu ZHANG Meng LUO You-Hua |
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| Institution: | Department of Physics, East China University of Science and Technology, Shanghai 200237, China |
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| 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. |
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| Keywords: | grapheme chemical doping DFT band gap |
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