节点文献

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

推荐 CAJ下载
PDF下载
不支持迅雷等下载工具，请取消加速工具后下载。

【Author】 GUAN Xiao-Min;ZHANG Hong-Yu;ZHANG Meng;LUO You-Hua;Department of Physics, East China University of Science and Technology;

【机构】 Department of Physics, East China University of Science and Technology；

【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.更多还原

【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.更多还原

【关键词】 grapheme； chemical doping； DFT； band gap；
【Key words】 grapheme； chemical doping； DFT； band gap；

【基金】 Supported by the Fundamental Research Funds for the Central Universities(No.WM1214043);the National Natural Science Foundation of China(No.11204079);the Natural Science Foundation of Shanghai(No.12ZR1407000)

【文献出处】结构化学 ,Chinese Journal of Structural Chemistry , 编辑部邮箱 ,2014年04期

【分类号】O613.71
【被引频次】5
【下载频次】29

知网节下载

节点文献中：

本文链接的文献网络图示:

本文的引文网络

节点文献