Effect of Fe Concentration on Fe-Doped Anatase TiO2 from GGA + U Calculations
Joint Authors
Lin, Syuan-Wei
Li, Sheng-Hong
Wu, Hsuan-Chung
Source
International Journal of Photoenergy
Issue
Vol. 2012, Issue 2012 (31 Dec. 2012), pp.1-6, 6 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2012-07-15
Country of Publication
Egypt
No. of Pages
6
Main Subjects
Abstract EN
To comprehend the photocatalytic mechanisms of anatase Ti1-xFexO2 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.
American Psychological Association (APA)
Wu, Hsuan-Chung& Li, Sheng-Hong& Lin, Syuan-Wei. 2012. Effect of Fe Concentration on Fe-Doped Anatase TiO2 from GGA + U Calculations. International Journal of Photoenergy،Vol. 2012, no. 2012, pp.1-6.
https://search.emarefa.net/detail/BIM-500955
Modern Language Association (MLA)
Wu, Hsuan-Chung…[et al.]. Effect of Fe Concentration on Fe-Doped Anatase TiO2 from GGA + U Calculations. International Journal of Photoenergy No. 2012 (2012), pp.1-6.
https://search.emarefa.net/detail/BIM-500955
American Medical Association (AMA)
Wu, Hsuan-Chung& Li, Sheng-Hong& Lin, Syuan-Wei. Effect of Fe Concentration on Fe-Doped Anatase TiO2 from GGA + U Calculations. International Journal of Photoenergy. 2012. Vol. 2012, no. 2012, pp.1-6.
https://search.emarefa.net/detail/BIM-500955
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-500955