Electronic band structure and optical properties of titanium dioxide

Abstract

In this work the Fritz-Haber Institute ab initio Molecular Simulation (FHI-aims) code was used to investigate and obtain the band energies and linear dielectric functions of the three naturally occurring phases of TiO₂ (Rutile, Anatase and Brookite). The exchange-correlation interactions are treated by the PBE. The results of the band gap were obtained to be 1.76 eV for Rutile, 2.07 eV for Anatase and 2.33 eV for Brookite with Rutile having a direct band gap and indirect band gaps for both Anatase and Brookite. The obtained band gaps are in agreement with other theoretical work, especially on the rutile phase. The linear dielectric function was calculated using Random Phase Approximation (RPA) where the average static dielectric function at ω= 0 was obtained as 5.61 for Rutile TiO₂, 4.29 for Anatase TiO₂ and 2.23 for Brookite TiO₂.