Étude de l’effet du co-dopage de (Al, Ga) sur les propriétés structurales, électroniques et optiques de l’oxyde transparent conducteur ZnO

Abstract

In this work, the energetic, electronic structures and optical properties of Al-, Ga-doped and Al\Ga-codoped ZnO systems with the concentrations x = y= 1.85%, 3.125% and 4.16% have been investigated using first-principles calculations. The results show that the Al\Ga-codoped ZnO can be easily prepared at O-rich conditions with higher stability than that of Al- and Gadoped ZnO. Furthermore, the incorporation of Al and Ga into ZnO present good optical and electronic properties with significant improvement for the ZnO co-doped compared to monodoped and pure ZnO. While, the absorbance of Al\Ga-codoped ZnO becomes lower that the case of pure ZnO in the UV region. The calculations using HSE06 functional underlines the impact that inclusion of exact exchange has on the electronic and optical properties.The results for pure, doped and co-doped ZnO are in good agreement with experimental and other theorical studies and confirm their usability in photovoltaic devices