Comparative first principles study of ZnO doped with group III elements

Abstract

In this paper, we present a comparative study of structural, electronic, optical and electrical properties of ZnO doped with aluminum, gallium and indium. The calculated structural parameters were obtained using the Generalized Gradient Approximation. The influence of doping ZnO on growth directions was investigated. The electronic structure, absorption coefficient, reflectivity, refraction index, and transparency were determined using the modified Becke–Johnson potential implemented in the Wien2K code. The electrical conductivity was calculated for all compounds using the Boltzmann transport equation. We have found that these elements present a good optical and electrical conductivity with a significant improvement for the ZnO doped Al compared to the ZnO doped Ga or In. The results for pure and doped ZnO are in a good agreement with experimental and other theoretical studies and confirm their usability in photovoltaic devices.