LAUSR

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.