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. shu

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

1.
Department of Physics, East China University of Science and Technology, Shanghai 200237, China

Corresponding author: LUO You-Hu,
Received Date: 3 September 2013
Available Online: 16 October 2013
Fund Project: Supported by the Fundamental Research Funds for the Central Universities (No. WM1214043) (No. WM1214043) the National Natural Science Foundation of China (No. 11204079) (No. 11204079)the Natural Science Foundation of Shanghai (No. 12ZR1407000) (No. 12ZR1407000)

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.
- grapheme,
- chemical doping,
- DFT,
- band gap
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