Study on the electronic structures of the reduced anatase TiO2 by the first-principle calculation
Employing the first-principle calculations based on the density functional theory (DFT) and the Molecule Orbital theory (MO), we have researched the electronic structures of the reduced anatase TiO2 and its visible light photoactivity. The study is emphasized on the O vacancy, including the componen...
| Main Authors: | , , , , , |
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| Format: | Journal Article |
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Pergamon
2012
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| Online Access: | http://hdl.handle.net/20.500.11937/9683 |
| _version_ | 1848746020387684352 |
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| author | Cheng, Z. Liu, T. Yang, C. Gan, H. Zhang, Feiwu Cheng, J. |
| author_facet | Cheng, Z. Liu, T. Yang, C. Gan, H. Zhang, Feiwu Cheng, J. |
| author_sort | Cheng, Z. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | Employing the first-principle calculations based on the density functional theory (DFT) and the Molecule Orbital theory (MO), we have researched the electronic structures of the reduced anatase TiO2 and its visible light photoactivity. The study is emphasized on the O vacancy, including the components of the defect states, the relationship with the bulk states and the way in which these electrons occupying the defect states are distributed in the real space. We find that the origin of the visible light photoactivity should be due to the transition of the excited electrons from the defect states sigma subscript g orbital to the sigma subscript u orbital in the upper conduction bands, rather than arising from the reduction of the band gap. The calculated results indicate that the localized defect states induced by the neutral and doubly ionized oxygen vacancies are all located in the band gap. |
| first_indexed | 2025-11-14T06:26:37Z |
| format | Journal Article |
| id | curtin-20.500.11937-9683 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T06:26:37Z |
| publishDate | 2012 |
| publisher | Pergamon |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-96832019-02-19T05:35:29Z Study on the electronic structures of the reduced anatase TiO2 by the first-principle calculation Cheng, Z. Liu, T. Yang, C. Gan, H. Zhang, Feiwu Cheng, J. D. Electronic structure C. Ab-initio calculations A. Oxides D. Defects Employing the first-principle calculations based on the density functional theory (DFT) and the Molecule Orbital theory (MO), we have researched the electronic structures of the reduced anatase TiO2 and its visible light photoactivity. The study is emphasized on the O vacancy, including the components of the defect states, the relationship with the bulk states and the way in which these electrons occupying the defect states are distributed in the real space. We find that the origin of the visible light photoactivity should be due to the transition of the excited electrons from the defect states sigma subscript g orbital to the sigma subscript u orbital in the upper conduction bands, rather than arising from the reduction of the band gap. The calculated results indicate that the localized defect states induced by the neutral and doubly ionized oxygen vacancies are all located in the band gap. 2012 Journal Article http://hdl.handle.net/20.500.11937/9683 10.1016/j.jpcs.2011.10.020 Pergamon fulltext |
| spellingShingle | D. Electronic structure C. Ab-initio calculations A. Oxides D. Defects Cheng, Z. Liu, T. Yang, C. Gan, H. Zhang, Feiwu Cheng, J. Study on the electronic structures of the reduced anatase TiO2 by the first-principle calculation |
| title | Study on the electronic structures of the reduced anatase TiO2 by the first-principle calculation |
| title_full | Study on the electronic structures of the reduced anatase TiO2 by the first-principle calculation |
| title_fullStr | Study on the electronic structures of the reduced anatase TiO2 by the first-principle calculation |
| title_full_unstemmed | Study on the electronic structures of the reduced anatase TiO2 by the first-principle calculation |
| title_short | Study on the electronic structures of the reduced anatase TiO2 by the first-principle calculation |
| title_sort | study on the electronic structures of the reduced anatase tio2 by the first-principle calculation |
| topic | D. Electronic structure C. Ab-initio calculations A. Oxides D. Defects |
| url | http://hdl.handle.net/20.500.11937/9683 |