First-principles investigation on the optoelectronic performance of Mg doped and Mg-Al co-doped ZnO

We investigate the band structure, density of states and optical properties of Mg doped and Mg-Al co-doped ZnO by adopting the first-principles calculation of plane wave ultra-soft pseudo-potential technology based on the density function theory (DFT). By introducing the impurity atoms of Mg, the band gap increases with increasing the content ofMg but decreases in the Mg-Al co-doped ZnO structure, while the electrical conductivity increases apparently. Both the absorptivity and the reflectivity of the optical properties decline significantly after co-doping. Specifically, the blue shift arises in the absorption edge and the absorptivity decreases with the increase ofMg content in the range of 350-600 nm. Our analysis indicates that the Mg-Al doping can enhance the transmittance with a certain thickness. (C) 2015 Elsevier Ltd. All rights reserved.