Effect of Fe Concentration on Fe-Doped Anatase TiO2 from GGA + U Calculations
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 st...
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| Format: | Article |
| Language: | English |
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Wiley
2012-01-01
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| Series: | International Journal of Photoenergy |
| Online Access: | http://dx.doi.org/10.1155/2012/823498 |
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| author | Hsuan-Chung Wu Sheng-Hong Li Syuan-Wei Lin |
| author_facet | Hsuan-Chung Wu Sheng-Hong Li Syuan-Wei Lin |
| author_sort | Hsuan-Chung Wu |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-e2e19a5680d94dff9701d2bfbb652a04 |
| institution | Kabale University |
| issn | 1110-662X 1687-529X |
| language | English |
| publishDate | 2012-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | International Journal of Photoenergy |
| spelling | doaj-art-e2e19a5680d94dff9701d2bfbb652a042025-02-03T05:59:45ZengWileyInternational Journal of Photoenergy1110-662X1687-529X2012-01-01201210.1155/2012/823498823498Effect of Fe Concentration on Fe-Doped Anatase TiO2 from GGA + U CalculationsHsuan-Chung Wu0Sheng-Hong Li1Syuan-Wei Lin2Department of Materials Engineering, Ming Chi University of Technology, 84 Gungjuan Road, Taishan, New Taipei 24301, TaiwanDepartment of Materials Engineering, Ming Chi University of Technology, 84 Gungjuan Road, Taishan, New Taipei 24301, TaiwanDepartment of Materials Engineering, Ming Chi University of Technology, 84 Gungjuan Road, Taishan, New Taipei 24301, TaiwanTo 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.http://dx.doi.org/10.1155/2012/823498 |
| spellingShingle | Hsuan-Chung Wu Sheng-Hong Li Syuan-Wei Lin Effect of Fe Concentration on Fe-Doped Anatase TiO2 from GGA + U Calculations International Journal of Photoenergy |
| title | Effect of Fe Concentration on Fe-Doped Anatase TiO2 from GGA + U Calculations |
| title_full | Effect of Fe Concentration on Fe-Doped Anatase TiO2 from GGA + U Calculations |
| title_fullStr | Effect of Fe Concentration on Fe-Doped Anatase TiO2 from GGA + U Calculations |
| title_full_unstemmed | Effect of Fe Concentration on Fe-Doped Anatase TiO2 from GGA + U Calculations |
| title_short | Effect of Fe Concentration on Fe-Doped Anatase TiO2 from GGA + U Calculations |
| title_sort | effect of fe concentration on fe doped anatase tio2 from gga u calculations |
| url | http://dx.doi.org/10.1155/2012/823498 |
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