Mo掺杂SnO2光电特性的第一性原理研究

Study on Photoelectric Characteristics of Mo-doped SnO2 with First-Principles

采用基于密度泛函理论(DFT)的第一性原理,研究了不同掺杂浓度下钼(Mo)掺杂SnO2的能带结构、电导率、吸收和反射率。建立了MoxSn1-xO2的三种掺杂模型(x=0.062 5,0.125,0.187 5),掺杂体系具有高电导率、高载流子密度和宽带隙的n型金属特征。随着掺杂浓度的增加,掺杂体系的带隙增加,电导率降低。Mo掺杂后,可见光区域的高透射性得以保留。特别地,在x=0.062 5时实现了Mo掺杂SnO2的最佳电导率和光学性能。

The band structure,electronic conductivity,absorptivity and reflectivity of molybdenum(Mo)-doped SnO2 under different doping concentrations were investigated by firstprinciples based on density functional theory(DFT).Three doping models of MoxSn1-xO2(x=0.062 5,0.125,0.187 5)were built,the doping system exhibits n-type metallic characters with high conductivity,high charge carrier density and wide bandgap.As the doping concentration increases,the bandgap increases and the electronic conductivity decreases.The transmittance in the visible region is still reserved after doping.Particularly,the optimal electronic conductivity and photoelectric properties of Mo-doped SnO2 achieves at x=0.062 5.