计算了ZnO电子结构和光学线性响应函数,从理论上给出了ZnO材料电子结构与光学性质的关系。所有计算都是基于密度泛函理论框架下的第一性原理平面波超软赝势方法。利用精确计算的能带结构和态密度分析了带间跃迁占主导地位的ZnO材料的介电函数、反射谱、反射率以及消光率,理论结果与实验符合甚佳,为ZnO光电材料的设计与应用提供了理论依据。同时,计算结果也为精确监测和控制ZnO材料的生长过程提供了可能性。

The electronic structures and optical linear response functions of ZnO are calculated, the relationships between electronic structures and optical properties are investigated by using first-principles ultra-soft pseudo-potential approach of the plane wave based upon the density functional theory. The dielectric functions, reflection spectra, refractive index and extinction coefficient of ZnO dominated by electron inter-band transitions are analyzed in terms of the precisely calculated band structure and density of state. The theoretical results agree well with the experimental value, offering theoretical data for the design and application of optoelectronic materials of ZnO. Meanwhile, the calculated results also enable more precise monitoring and controlling during the growth of ZnO material.