Improvement of optical properties of Mg doped ZnO by nanostructuring for applications in optoelectronics

Abstract We have studied the structural, optical, electronic and electrical properties of pure and Mg doped ZnO nanosheets compared to bulk ZnO, using the Density Functional Theory (DFT) within the Full Potential Linearized Augmented Plane Wave (FP-LAPW) formalism. The calculated band structure, total and partial densities of states show that the ZnO nanosheet have a large band gap than the other found in the bulk ZnO, which increases with increasing concentration of Mg. The absorption coefficient and optical transmittance show a red-shift after doping ZnO, whereas, the reflectivity and electrical conductivity are reduced. These good optical properties of ZnO nanosheets make it promising in optoelectronic devices, especially in solar cell application.