Abstract The structural properties and optical responses of ZnO0.94 and Zn0.94O systems as the possible models of ZnO system containing elemental defect states were studied using the plane-wave method within the generalized gradient approximation. The pristine ZnO system was used as the reference. The simulated XRD patterns showed the three highest intensity for (100), (002), and (101) orientations for all the systems. Compared to O vacancy, Zn vacancy mostly provided higher structure factor shifts of ZnO system. Moreover, the strongest local-symmetry distortion at ZnO4 tetrahedra was implied in Zn0.94O system. The optical responses showed that all the systems exhibited the optical dichroism based on the extinction coefficient spectra. Interestingly, Zn0.94O system showed the lowest energy levels of absorption and high-reflectance edges. Additionally, the highest saturation threshold energy of the effective number of valence electrons was obtained for this system. The result emphasizes the importance of Zn vacancy in providing the significant effect on the optical responses of ZnO system.

中文翻译：

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元素空位辅助修饰对ZnO体系结构特性和光学响应的​​第一性原理计算

摘要 使用平面波方法在广义梯度近似范围内研究了ZnO0.94 和Zn0.94O 系统的结构特性和光学响应，作为包含元素缺陷态的ZnO 系统的可能模型。原始的 ZnO 系统用作参考。模拟的 XRD 图案显示了所有系统的 (100)、(002) 和 (101) 取向的三个最高强度。与 O 空位相比，Zn 空位主要提供了更高的 ZnO 系统结构因子位移。此外，ZnO4 四面体的最强局部对称畸变隐含在 Zn0.94O 系统中。光学响应表明所有系统都表现出基于消光系数光谱的光学二色性。有趣的是，Zn0.94O 系统显示出最低的吸收能级和高反射率边缘。此外，该系统还获得了有效价电子数的最高饱和阈值能量。结果强调了锌空位在对 ZnO 系统的光学响应提供显着影响方面的重要性。