压力下纤锌矿ZnS电子结构的第一性原理研究

The First-principles Study of Electronic Structure Properties of ZnS

计算了纤锌矿ZnS以及压力体系下的电子结构,分析和比较了体系的能带结构、态密度、费米能级以及应力对ZnS体系电子结构的影响。所有计算都是基于密度泛函理论(DFT)框架下的第一原理平面波超软赝势方法。结果表明:随着压力的逐渐增大,Zn-S键长缩短,相互作用增强,价带与导带分别向低能和高能方向移动,带隙Eg展宽,这从理论上解释了ZnS带边和能隙与压力的关系。

The electronic structure was calculated about wurtzite ZnS, and the structure change, band structure,density of state, feimi levels and electronic structure of wurtzite ZnS under strain were studied. It was performed by adopting the first-principles calculation of plane wave ultra-soft pseudo-potential technology of based upon the density function theory（DFT）. The results indicate that, with strain increasing, bond of Zn-S becomes shorter and the width of band gap becomes wider, and that the interaction between Zn d electrons and S p electrons is stronger, conduction band and valence band moved towards low energy and high energy, respectively, the relationship between the band edge, band gap of ZnS and strain are explained theoretically.