Electronic structure and optical properties of non-metallic modified graphene:a first-principles study  

作　　者：Jing-tao Huang Yong Liu Zhong-hong Lai Jin Hu Fei Zhou Jing-chuan Zhu 

机构地区：[1]School of Materials Science and Engineering,Harbin Institute of Technology,Harbin 150001,China [2]National Key Laboratory for Precision Hot Processing of Metals,Harbin Institute of Technology,Harbin 150001,China [3]Center for analysis,measurement and computing,Harbin Institute of Technology,Harbin 150001,China [4]MIIT Key Laboratory of Critical Materials Technology for New Energy Conversion and Storage,School of Chemistry and Chemical Engineering,Harbin Institute of Technology,Harbin 150001,China

出　　处：《Communications in Theoretical Physics》2022年第3期70-76,共7页理论物理通讯（英文版）

基　　金：supported by the China Postdoctoral Science Foundation(No.2019M651281)。

摘　　要：In this paper,the electronic structure and stability of the intrinsic,B-,N-,Si-,S-doped graphene are studied based on first-principles calculations of density functional theory.Firstly,the intrinsic,B-,N-,Si-,S-doped graphene structures are optimized,and then the forming energy,band structure,density of states,differential charge density are analyzed and calculated.The results show that Band Si-doped systems are p-type doping,while N is n-type doping.By comparing the forming energy,it is found that N atoms are more easily doped in graphene.In addition,for B-,N-,Si-doped systems,it is found that the doping atoms will open the band gap,leading to a great change in the band structure of the doping system.Finally,we systematically study the optical properties of the different configurations.By comparison,it is found that the order of light sensitivity in the visible region is as follows:S-doped>Si-doped>pure>B-doped>N-doped.Our results will provide theoretical guidance for the stability and electronic structure of non-metallic doped graphene.

关 键 词：GRAPHENE Non-metallic Electronic structure Optical properties Density functional theory 

分 类 号：O469[理学—凝聚态物理] TQ127.11[理学—电子物理学] O641.1[理学—物理]