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中文摘要：
采用基于密度泛函理论的第一性原理赝势平面波方法,对ZnS和掺杂过渡金属V,Cr,Mn的ZnS超晶胞结构进行结构优化,计算了掺杂前后的电子结构和光学性质,对结果进行了比较分析.结果表明：掺杂系统在费米能级附近出现了不对称的现象,这部分的态密度主要由过渡金属的3d态贡献;ZnS和掺杂过渡金属V,Cr,Mn的ZnS系统的光学性质在低能区域有较大的差异,与ZnS相比,掺杂系统的吸收边发生红移.
英文摘要：
The electronic structure and optical properties of ZnS supercell system doped with transition metals-M（V,Cr,Mn） are studied by the first-principles pseudo-potential plane wave method.The obtained results indicated that the electronic density of states of spin-up and spin-down are asymmetry near the Fermi level.As for the optical properties,there are large differences in the low energy region between ZnS and doped ZnS system.The absorption edge of doped ZnS system shift to the lower energy region.
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