CAJ | 학술논문

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0．9～6．0 eV．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．
위연구 Cu 참잡대 ZnSe 정체적광전성능적영향，채용제일성원리적평면파안세방법화엄의제도근사，연구료섬자광 ZnSe 참잡 Cu 전후적전자결구화광학성질．비교료참잡전후적전자능대결구、총태밀도、분태밀도、흡수광보화개전함수．연구결과표명：ZnSe 본체위직접대극반도체．참잡 Cu 후，ZnSe 정체표현출명현적금속성．본정흡수구명현향저능단이동，약위우0．9～6．0 eV．흡수계수명현강저33％．재저능단산생료신적개전봉，가이흡수교저능량적광자．
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 theory(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 kind of direct gap semiconductor,while ZnSe doped with copper reveals obvious metallicity.Intrinsic absorption coefficient apparently is in 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.