Electronic and optical properties of TiO2 by first-principle calculation (DFT-GW and BSE)

Abstract

In this, we present improved measures for the characterization of TiO2. The electronic and optical properties of TiO2 are calculated employing the density functional theory (DFT) within local density approximation (LDA) and also many-body perturbation theory (MBPT) based on quasiparticle GW approximation. The bandgap is significantly improved from the conventional use of DFT. The optical spectra are calculated by solving the Bethe-Salpeter equation (BSE) with regard to the exciton correlation effect, which shows strong excitonic peaks. Our BSE results show a greater agreement between theory and experimental data than previous methods.