FTO薄膜电子结构和光学性质的PBE0方法研究  

Study on electronic structures and optical properties of FTO thin films based on PBE0 method

作　　者：郁建元[1,2] 王立坤[1] 牛孝友 王丽[1] 赵洪力[1] YU Jianyuan;WANG Likun;NIU Xiaoyou;WANG Li;ZHAO Hongli(School of Materials Science and Engineering , Yanshan University , Qinhuangdao , Uebei 066004, China;Department of Environmental and Chemical Engineering , Tangshan Lniversity , Tangshan , Uebei 063000, China)

机构地区：[1]燕山大学材料科学与工程学院,河北秦皇岛066004 [2]唐山学院环境与化学工程系,河北唐山063000

出　　处：《燕山大学学报》2018年第1期38-43,共6页Journal of Yanshan University

基　　金：国家重点研发计划资助项目(2016YFB0303902);河北省应用基础研究计划重点基础研究资助项目(17%1109D);唐山市科技支撑计划项目(15110205a)

摘　　要：本文基于密度泛函理论(DFT)PBE0方法对本征SnO_2及SnO_2∶F电子结构及光学性质进行了理论计算,从理论上描述了光学性质与电子结构关系。计算结果表明,PBE0方法计算光学带隙最接近实验数值。在PBE0赝势下,计算了本征SnO_2及SnO_2∶F能带结构、电子态密度。掺杂后,体系局域态密度增加,费米能级穿越导带底部,F掺杂增强SnO_2的导电性。增加F掺杂浓度,体系等离子体频率降低,有利于降低FTO薄膜红外辐射率。F掺杂SnO_2后,介电函数谱发生红移。The structure and optical properties of pure SnO2and SnO2:F are simulated by the PBE0method based on density functional theor^^.The band gap calculation results show that the PBE0method is closest to the experimental data.The pure SnO2and SnO2:F band structures and the electron density of states are calculated by the PBE0method.After F doping,the local state density of the system increases,and the Fer^ni energ^^enters the conduction band,which proves that F doping is beneficial to enhance the conductivity of SnO2.1ncreasing F doping concentration can decrease the plasma frequency and reduce the infrared radiation rate of FTO thin films.After F doped with SnO2,the dielectric function spectrum is red shifted.

关 键 词：FTO薄膜 第一性原理 电子结构 光学性质 

分 类 号：O484.4[理学—固体物理]