中文摘要：

采用基于密度泛函理论的平面波超软赝势方法对ZnO0.875的电子结构和光学性质进行了计算.用第一性原理对含氧空位的ZnO晶体进行了结构优化处理,计算了完整的和含氧空位的ZnO晶体的电子态密度.结合精确计算的电子态密度分析了带间跃迁占主导地位的ZnO0.875材料的介电函数、吸收系数、折射系数、湮灭系数和反射系数,并对光学性质和极化之间的联系做了详细讨论.结果表明ZnO0.875晶体是单轴晶体,并且在低能区域存在因氧缺陷而造成的一些特性.我们的研究结果为ZnO的发光特性提供新的视野,同时为ZnO的光电子材料的设计和应用提供理论基础.

英文摘要：

The electronic structures and optical properties of ZnO 0.875 were calculated by the ultra-soft pseudo-potential plane wave（pp-pw）method based on density functional theory.The crystal structure of ZnO with oxygen vacancies was optimized using first-principles.The electronic-state densities in pure ZnO and ZnO 0.875 were then calculated.The dielectric functions,absorption spectrum,refractive index,extinction coefficient,and reflectivity of ZnO 0.875 dominated by electron inter-band transitions were analyzed in terms of the precisely calculated density of state and the polarization dependencies of the optical properties were discussed in detail.Results indicate that the ZnO 0.875 crystal is a uniaxial crystal and exhibits some features in the low energy region,which are caused by the O vacancy.Our results provide new insights into the study of the luminescent behavior of ZnO and offer theoretical data for the design and application of ZnO optoelectronic materials.