Abstract
The ZnO1-x compounds were studied theoretically using the full-potential linearized augmented plane wave (FP-LAPW) method in the modified Becke-Johnson (mBJ) technique. The TB-mBJ scheme yields accurate description of the ground state properties better than PBE-GGA approximation. The site preference and the relative stability of the defects in the ZnO1-x compounds were studied in detail. The effect of oxygen defects on structural, compressive parameters, electronic structure and optical properties of zinc oxide was examined. The X-ray absorption (XAS) and emission (XES) spectra of the O K-edge were investigated to explore the electronic structures of ZnO1-x compounds. The dielectric functions, absorption, reflectivity, energy loss function and optical conductivity spectra of ZnO1-x compounds were evaluated and analyzed in detail. This study shows a significant rising in optical conductivity in the visible range, and consequently, ZnO1-x compounds lead a way to the realization of photodetectors more sensitive in the visible region.