Effect of Fe Concentration on Fe-Doped Anatase TiO2from GGA +UCalculations | Zendy

Hsuan-Chung Wu | Zendy; Shenghong Li | Zendy; Syuan-Wei Lin | Zendy

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Effect of Fe Concentration on Fe-Doped Anatase TiO₂from GGA +UCalculations

Author(s) -

Hsuan-Chung Wu,

Shenghong Li,

Syuan-Wei Lin

Publication year - 2012

Publication title -

international journal of photoenergy

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.426

H-Index - 51

eISSN - 1687-529X

pISSN - 1110-662X

DOI - 10.1155/2012/823498

Subject(s) - anatase , impurity , photocatalysis , band gap , doping , materials science , density functional theory , valence band , valence (chemistry) , electronic structure , density of states , condensed matter physics , visible spectrum , electronic band structure , nanotechnology , chemistry , computational chemistry , optoelectronics , catalysis , physics , biochemistry , organic chemistry

To comprehend the photocatalytic mechanisms of anatase Ti1−FeO2 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

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