The \({\text{ZnO}}_{{1 - {\text{x}}}}\) 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 \({\text{ZnO}}_{{1 - {\text{x}}}}\) 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 \({\text{ZnO}}_{{1 - {\text{x}}}}\) compounds. The dielectric functions, absorption, reflectivity, energy loss function and optical conductivity spectra of \({\text{ZnO}}_{{1 - {\text{x}}}}\) compounds were evaluated and analyzed in detail. This study shows a significant rising in optical conductivity in the visible range, and consequently, \({\text{ZnO}}_{{1 - {\text{x}}}}\) compounds lead a way to the realization of photodetectors more sensitive in the visible region.

在改良的Becke上，使用全电势线性化增强平面波（FP-LAPW）方法对\（{\ text {ZnO}} _ {{1-{\ text {x}}}} \}化合物进行了理论研究，约翰逊（mBJ）技术。TB-mBJ方案比PBE-GGA近似更好地描述了基态特性。详细研究了\（{\ text {ZnO}} _ {{1-{\ text {x}}}} \）复合物中的位点偏爱和缺陷的相对稳定性。研究了氧缺陷对氧化锌的结构，压缩参数，电子结构和光学性质的影响。研究了O-K边缘的X射线吸收（XAS）和发射（XES）光谱，以探索\（{\ text {ZnO}} _ {{1-{\ text {x}}}的电子结构} \）化合物。对\（{\ text {ZnO}} _ {{1-{\ text {x}}}} \）化合物的介电函数，吸收率，反射率，能量损失函数和光导谱进行了详细评估和分析。这项研究表明，在可见光范围内，光导率显着提高，因此\（{\ text {ZnO}} _ {{1-{\ text {x}}}} \）化合物为实现光电探测器在可见光区域更敏感。