Experimental characterization of ZnO properties and the impact of doping and DFT methods

Abstract

This study focuses on zinc oxide by both computational and experimental methods. Pure and In-doped ZnO thin films were produced by spray pyrolysis at 300∘C onto glass substrate. X-ray patterns reveal the polycrystalline structure according to wurtzite along the (002) direction recording a smaller grain size in nanometric scale. This aspect is confirmed by AFM scanned pictures. High transparency of thin film is observed in spite of the indium insertion into ZnO lattice which decreases it slightly. A wide bandgap exceeds 3[Formula: see text]eV of such as-grown films were recorded. Blue and orange emissions were detected as confirmed by photoluminescence analysis. Computational result analysis is used to demonstrate the ideal geometries in the ground states of pure and doped ZnO. The UV–visible absorption band shifts from 360[Formula: see text]nm to 448[Formula: see text]nm as a result of In-doping. The HUMO and LUMO diagrams demonstrate a drop in energy E as a result of doping, and the DOS profiles validate and confirm this detail. Also, the effect of indium on the linear and nonlinear optical parameters of zinc oxide was discussed.