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

作     者：管小敏 张红雨 张孟 罗有华 

作者机构：Department of Physics East China University of Science and Technology 

出 版 物：《Chinese Journal of Structural Chemistry》 (结构化学（英文）)

年 卷 期：2014年第33卷第4期

页      面：513-518页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 070301[理学-无机化学] 

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) 

主　　题：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.