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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.
In this paper, based on the first-principle PWP and GGA methods, the ZnS sphalerite structure is doped into the Ga-doped structure to optimize the structure.The electron structure and optical properties of the ZnS material are calculated The equilibrium lattice constants, band structure, electronic density of states distribution and optical properties were analyzed in detail.The results show that the volume of ZnS system expands slightly due to the introduction of impurity Ga, and the deep donor level appears near the Fermi surface, It is difficult to realize low-resistance n-type ZnS by simply doping Ga. Due to the introduction of impurity level, the whole dielectric peak shifts to low energy, and the transition of electrons in the visible region is significantly enhanced.