Li掺杂ZnO系统的电子结构和光学性质

Electronic Structure and Optical Properties of Li-doped ZnO Systems

利用基于密度泛函理论的第一性原理方法,计算了Li掺杂Zn O系统的电子结构和光学性质。结果表明,随着掺杂浓度的增大,带隙线性增大,吸收边蓝移。由于杂质吸收,掺杂系统在可见光区附近产生了新的吸收峰,适度掺杂可以提高可见光的吸收率,改善系统的光催化特性。

The electronic structures and optical properties of Li-doped ZnO systems were studied by the first-principle approach based on the density functional theory. The obtained results indicate that the band gap increases linearly and the absorption edge shifts to the short wavelength direction with the increasing of Li doping concentration. Due to the impurity absorption,a new absorption peak near the visible region in the doped system was observed. The absorption rate in visible light region can be promoted by suitable doping. Thus,the photocatalytic properties of system can be improved.