应力条件下ZnO电子结构的第一性原理研究

First principles study of electronic structure of ZnO under strain

计算了外压调制下ZnO体系电子结构特性,分析了外压对ZnO电子结构的影响。所有计算都是基于密度泛函理论(DFT)框架下的第一性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—O键长缩短,价带与导带分别向低能和高能方向漂移,带内各峰发生小的劈裂,带隙Eg明显展宽,Zn的3d电子与O的2p电子杂化增强。

The electronic structure of ZnO under strain was calculated and the strain effects was studied. It was performed by adopting the first-principles calculation of plane wave ultra-soft pseudo-potential technology based upon the density function theory （DFT）. The results indicate that, with strain increasing,Zn-O bond becomes shorter,and the valance bands shift towards the low energy while the conduction bands towards high energy. In addition,the peak in band was cracked slightly,the band gap becomes wider and the Zn3d-O2p hybridization was enhanced.