Optoelectronic properties of zinc oxide: a first-principles investigation using the tran-blaha modified Becke-Johnson potential

Abstract

In this work, density functional theory (DFT) is used to investigate the influence of semi-local exchange and correlation effects on the electronic and optical properties of zinc oxide. It is found that the inclusion of such effects using the Tran–Blaha modified Becke–Johnson potential yields an excellent description of the electronic structure of this material giving an energy band gap which is systematically larger than the one obtained with standard local functionals such as the generalized gradient approximation. The discrepancy between the experimental and theoretical band gaps is then significantly reduced. We also calculated the dielectric functions of ZnO and find a violet shift to the absorption edge which is in good agreement with experimental results.