Citation:
GUAN Xiao-Min, ZHANG Hong-Yu, ZHANG Meng, LUO You-Hu. Opening Band Gap of Graphene by Chemical Doping: a First Principles Study[J]. Chinese Journal of Structural Chemistry,
2014, 33(4): 513-518.
Opening Band Gap of Graphene by Chemical Doping: a First Principles Study
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:
- grapheme
- / chemical doping
- / DFT
- / band gap
English
Opening Band Gap of Graphene by Chemical Doping: a First Principles Study
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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Key words:
- grapheme
- / chemical doping
- / DFT
- / band gap
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