First-principle study of electronic structure and optical properties of Au-doped VO2  

作　　者：黄德伟 赵翠华 陈建华 李玉琼 李伟洲 

机构地区：[1]College of Materials Science and Engineering, Guangxi University, Nanning 530004, China [2]Guangxi Colleges and University Key Laboratory of Minerals Engineering, Guangxi University, Nanning 530004, China

出　　处：《Journal of Central South University》2017年第2期270-275,共6页中南大学学报（英文版）

基　　金：Project(2014GXNSFAA118342)supported by Guangxi Natural Science Foundation,China;Project supported by Open Foundation of Guangxi Key Laboratory for Advanced Materials and Manufacturing Technology,China;Project supported by High-level Innovation Team and Outstanding Scholar Program in Guangxi Colleges(the second batch),China

摘　　要：The electronic structure and optical properties of VO2 and Au-VO2 were studied using density functional theory. The calculation results show that the interaction between Au and O is stronger than that between V and O. There exists not only the covalent bonding but also ionic bonding in Au--O bond. The band gap of Au-VO2 is smaller than that of VO〉 while the dielectric constant, conductivity, and intensity of optical absorption of Au-VO2 are larger than those of VO2.The electronic structure and optical properties of VO_2 and Au-VO_2 were studied using density functional theory. The calculation results show that the interaction between Au and O is stronger than that between V and O. There exists not only the covalent bonding but also ionic bonding in Au—O bond. The band gap of Au-VO_2 is smaller than that of VO_2, while the dielectric constant, conductivity, and intensity of optical absorption of Au-VO_2 are larger than those of VO_2.

关 键 词：Au-VO2 electronic structure optical property FIRST-PRINCIPLE 

分 类 号：O614.511[理学—无机化学]