文献类型：期刊文献

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

作者：Guang Xiao-Min[1];Zhang Hong-Yu[1];Zhang Meng[1];Luo You-Hua[1]

机构：[1]E China Univ Sci & Technol, Dept Phys, Shanghai 200237, Peoples R China

年份：2014

卷号：33

期号：4

起止页码：513

外文期刊名：CHINESE JOURNAL OF STRUCTURAL CHEMISTRY

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000334980200002)】；

基金：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)

语种：英文

外文关键词：grapheme; chemical doping; DFT; band gap

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.