Tracking optical properties of ZnO:Mg thin films: Experimental and first principles calculations

Abstract

As low-cost transparent conducting oxides (TCO), ZnO based materials have been widely used in flat panels, sensors, glasses and transparent electronic systems. ZnO based thin films are preferable instead of other TCO materials such as Indium Tin Oxides (ITO) due to electrochemical stability, non-toxicity, low cost. The physical and chemical properties of ZnO based devices depend on the stoichiometry, amount of impurity (dopant), and deposition method. In this study Mg doped zinc oxide (MZO) thin films with doping ratio varying from 1% to 5% were deposited by sol-gel dip coating method to improve the physical characters by forming the grain size. Structural and optical properties were investigated by means of XRD analysis, ultraviolet–visible (UV–VIS) and photoluminescence (PL) spectroscopy. Moreover, DFTB + method was preferred to determine electronic properties based on structural information obtained from XRD analysis. Experimentally determined band-gaps were compared with theoretically calculated gap values in which oxygen vacancies are considered. © 2022 Elsevier B.V., All rights reserved.