本文基于第一性原理平面波赝势(PWP)和广义梯度近似(GGA)方法,对ZnS闪锌矿结构本体、掺入p型杂质Ag和Zn空位超晶胞进行结构优化处理.计算了三种体系下ZnS材料的电子结构和光学性质,并从理论上给出了p型ZnS难以形成的原因.详细分析了其平衡晶格常数、能带结构、电子态密度分布和光学性质.结果表明:在Ag掺杂与Zn空位ZnS体系中,由于缺陷能级的引入,禁带宽度有所减小,在可见光区电子跃迁明显增强.%The geometrical structures of Ag-doped ZnS, that with Zn vacancies and pure zinc blend were optimized by means of plane wave pseudo-potential method (PWP) with generalized gradient approximation (GGA). The electronic structure and optical properties of the three systems were calculated and the reason why p type ZnS is difficult to form was given theoretically. Equilibrium lattice constant, band structure, electronic structures and optical properties were discussed in detail. The results reveal that, in Ag-doped ZnS and Zn vacancy systems, due to the introduction of the defect level, the band gap is reduced and electronic transition in the visible region is obviously enhanced.
展开▼
