Optoelectronic properties of zinc oxide: A first-principles investigation using the Tran-Blaha modified Becke-Johnson potentia

TL;DR

This study employs density functional theory with the Tran-Blaha modified Becke-Johnson potential to accurately predict the electronic and optical properties of zinc oxide, notably improving band gap estimations and optical absorption features.

Contribution

It demonstrates that using the Tran-Blaha modified Becke-Johnson potential enhances the accuracy of electronic structure calculations for ZnO at low computational cost.

Findings

Improved band gap prediction aligning closely with experimental data

Dielectric function calculations show a violet shift consistent with experiments

Reduced discrepancy between theoretical and experimental optical properties

Abstract

In this work we use density functional theory (DFT) to investigate the influence of semi-local exchange and correlation effects on the electronic and optical properties of zinc oxide. We find 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 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 at a computational low cost. 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.