Effect of Fe concentration on Fe-doped anatase TiO2 from GGA + U calculations

Abstract

To comprehend the photocatalytic mechanisms of anatase Ti 1 - x Fe x O2 with various concentrations of Fe, this study performed first principles calculations based on density functional theory with Hubbard U on-site correction to evaluate the crystal structure, impurity formation energy, and electronic structure. We adopted the effective Hubbard U values of 8.47eV for Ti 3d and 6.4eV for Fe 3d. The calculations show that higher concentrations of Fe are easily formed in anatase TiO2 due to a reduction in the formation energy. The band gap of Fe-doped TiO2 decreases Fe doping level increases as a result of the overlap among the Fe 3d, Ti 3d, and O 2p states, which enhances photocatalytic activity in the visible light region. Additionally, a broadening of the valence band and Fe impurity states within the band gap might also contribute to the photocatalytic activity. Copyright © 2012 Hsuan-Chung Wu et al.