Cu掺杂ZnSe光电性质的第一性原理计算

First-Principle Calculation of ZnSe Optical and Electrical Properties by Doped with Copper

为研究Cu掺杂对ZnSe晶体的光电性能的影响,采用第一性原理的平面波赝势方法和广义梯度近似,研究了闪锌矿ZnSe掺杂Cu前后的电子结构和光学性质.比较了掺杂前后的电子能带结构、总态密度、分态密度、吸收光谱和介电函数.研究结果表明：ZnSe本体为直接带隙半导体.掺杂Cu后,ZnSe晶体表现出明显的金属性.本征吸收区明显向低能端移动,约位于0.9-6.0eV.吸收系数明显降低33%.在低能端产生了新的价电峰,可以吸收较低能量的光子.

In order to study the influence of ZnSe crystals doped with copper on photoelectric properties,the optical and electrical properties for zinc-blende ZnSe doped with copper are studied by the plane-wave pseudo - potential upon the first-principle density functional thekind of direct gap semiconductor,while ZnSe doped with copper reveals obvious metallicity.Intrinsic absorption coefficient apparently is inory（DFT）.Energy band structure,density of states,absorption and dielectric function for pure ZnSe and ZnSe doped with copper have been calculated and contrastively analyzed in detail.The results reveal that pure ZnSe is a between 0.9 eV and 6.0 eV,which moves towards lower-energy direction. Absorption coefficient decreases 33% obviously.Moreover,valence peak appears at the lower-energy station,which may absorb more lower-energy photons.