第一性原理研究ZnS掺V的光学性质和电子结构

 运用密度泛函平面波赝势方法（PWP）和广义梯度近似（GGA），对替代式掺杂钒（V）的闪锌矿（ZnS）的超晶胞电子结构进行了计算。研究了ZnS掺杂的光学性质及其电子结构，通过分析发现，光吸收的计算结果与运用配位场理论得到的计算结果以及实验数据符合较好；同时还对引入杂质前后电子结构的异同以及价键的一些性质进行了对比分析：因为杂质V的引入，态密度出现了几个新的峰，并且本体能带向低能方向偏移了大约2.5 eV，V所带正电荷为0.28，比任何一类Zn原子都要小，S—V键的共价性最强、键长最短。

Study of Optical Properties and Electronic Structure of V in ZnS by First Principles

The optical properties and electrical structure of V in ZnS supercell have been computed by means of plane wave pseudo-potential method (PWP) with generalized gradient approximation (GGA). The calculated optical property is in consist with the values calculated by the theory of crystal field and with the experiment results. By importing impurity, the energy level has a shift about -2.5 eV. The Mulliken charge of V is 0.28, which is smaller than every kind of Zn, and the covalency of bond S—V is strongest than other bonds, and the length is the shortest.