ZnO电子结构与光学特质的第一性原理研究

First-principles study of electronic structure and optical properties of ZnO

采用基于密度泛函理论的第一性原理平面波超软赝势方法,优化了ZnO晶胞结构,从理论上获得了ZnO电子结构和光学性质.通过对能带结构和态密度的分析,可知ZnO是典型的直接带隙半导体.对光学响应函数的计算给出了带间跃迁占主导地位的ZnO材料的介电函数、吸收曲线、反射率,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.

Using a plane-wave ultrasoft pseudopotential technique based on the density functional theory,the structure of ZnO is optimized,the electronic structures and optical properties of ZnO bulk-material are calculated.Using the band structure and density of states（DOS） we got that ZnO is a semiconductor with a direct band gap.The dielectric functions,reflection spectra,absorption spectra of ZnO are analyzed in terms of the precisely calculated optical functions of ZnO.The theoretical results agree well with the experimental value,offering theoretical data for the design and application of optoelectronic materials of ZnO.