Experimental and DFT investigations of Al-doped ZnO nanostructured thin films

Abstract

Al doped ZnO thin films at different concentrations have been successfully synthesized, characterized experimentally, and investigated theoretically by density functional theory (DFT). The crystal structure analysis was carried out using X-ray diffraction (XRD) data. Wurtzite structures of a single phase with a preferred orientation along the (002) plane are obtained. The surface morphology has been investigated by atomic force microscopy (AFM) which showed homogeneous and compact surfaces with spherical shape grains that change to a wave like nematic structure with increasing Al doping rate. For a complete characterization, experimental and theoretical analysis of optical and electrical properties have been done using UV-Vis spectrophotometry, the four-probe method, electronic band structure and density of states calculations, and the Boltz-Trap code based on the semi classical theory of Boltzmann. Both, experimental and theoretical, studies indicate an increase in gap energy with high transparency in the visible region and electrical conductivity improvement due to a non-localized state around the Fermi level. The experimental and theoretical studies agree well and show a similar tendency of the results. Therefore, these properties of Al-doped ZnO open a new avenue for optoelectronic and photonic device applications.