Effect of Fe Concentration on Fe-Doped Anatase TiO2 from GGA + U Calculations. (6th June 2012)

• Record Type: Journal Article
• Authors: Wu, Hsuan-Chung; Li, Sheng-Hong; Lin, Syuan-Wei
• Other Names: Zhao Jincai Academic Editor.
• Is Part Of: International journal of photoenergy. Volume 2012(2012)
• Publication Date: 2012-06-06
• Subjects: Photochemistry -- Periodicals; Photobiology -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Photochimie; Photobiologie; Chimie physique et théorique; Chemistry, Physical and theoretical; Photobiology; Photochemistry; Electronic journals; Periodicals; 541.35
• DOI: 10.1155/2012/823498
• Languages: English
• ISSNs: 1110-662X

Abstract

Abstract : To comprehend the photocatalytic mechanisms of anataseTi 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 8.47 eV for Ti 3d and 6.4 eV 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.