本文基于密度泛函理论(DFT)PBE0方法对本征SnO2及SnO2: 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SnO2及SnO2: 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SnO2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SnO2后,介电函数谱发生红移.%The structure and optical properties of pure SnO2and SnO2: F are simulated by the PBE0 method based on density functional theory.The band gap calculation results show that the PBE0 method is closest to the experimental data.The pure SnO2and SnO2:F band structures and the electron density of states are calculated by the PBE0 method.After F doping,the local state density of the system increases,and the Fermi energy enters the conduction band,which proves that F doping is beneficial to enhance the conductivity of SnO2.Increasing 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.
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