LAUSR

Abstract The energetic, electronic structures and optical properties of Al-, Ga-doped and Al\Ga-codoped ZnO systems with the concentration x = y = 3.125% have been investigated using first-principles calculations. The results show that the Al\Ga-codoped ZnO can be easily prepared at O-rich condition with higher stability than that of Al- and Ga-doped ZnO. Furthermore, the incorporation of Al and Ga into ZnO present a good optical and electronic property 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 underline the impact that inclusion of exact exchange has on the electronic and optical properties.