第一性原理研究氧化锌晶体的电子结构和光学性质

First-principle Study on the Electronic Structures and the Optical Properties for the Perfect ZnO Single Crystal

为了研究氧化锌晶体的光学性质,本文采用密度泛函理论(DFT)的广义梯度近似(GGA)下的平面波赝势法计算了氧化锌晶体的电子结构、复数折射率、介电函数、光电导谱和吸收光谱。介电函数的虚部、吸收光谱、折射率等它们的峰值位置存在一一对应关系,这表明了它们之间存在着内在的联系,它们都与电子从价带到导带的跃迁吸收有关,这为从物理本质上理解氧化锌晶体的光学性质提供了重要的依据。计算结果与实验结果吻合得很好。

The electronic structure,dielectric function,complex reflectivity index and absorption spectra of the perfect ZnO crystal have been calculated using density functional theory code CASTEP.Generalized gradient approximations（GGA） are chosen for the theoretical basis of density function.The results have been discussed in detail.The peaks of the absorption spectra corresponding with which electronic transition have been studied.The calculated results provide the good basis for deeply understanding the optical properties of the ZnO single crystal.The calculated results are good agreement with the experimental results.