Ga掺杂ZnS的电子结构和光学性质简

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闪锌矿结构掺入杂质Ga体系进行结构优化处理.计算了该体系下ZnS材料的电子结构和光学性质.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:由于杂质Ga的引入,ZnS体系体积略有膨胀,并在费米面附近出现了深施主能级,单纯的通过Ga掺杂来实现低阻n型ZnS材料较为困难;由于杂质能级的引入,整个介电峰向低能方向偏移,电子在可见光区的跃迁显著增强.

Electronic structures and optical properties of Ga-doped in ZnS

The geometrical structures of Ga-doped zinc blended structure ZnS were optimized by the means of plane wave pseudo-potential method (PWP) with generalized gradient approximation (GGA) in this paper. The electronic structures and optical properties of the system were calculated. Equilibrium lattice constant, band structure, electronic structures and optical properties were discussed in detail. The results reveal that: Due to the introduction of Ga, the volume of Ga-doped ZnS system was expanded and appeared deep impurity level in the near the Fermi surface, only through Ga-doped to achieve low resistance material of n type ZnS is more difficult; Due to the introduction of impurity level, the whole dielectric peaks are extended to lower energy direction and electronic transition in the visible region is obviously enhanced.