The Synthetic Effects of Iron with Sulfur and Fluorine on Photoabsorption and Photocatalytic Performance in Codoped
The structural and electronic properties of iron-fluorine (Fe-F) and iron-sulfur (Fe-S) codoped anatase TiO2 are investigated by first-principles based on density functional theory. Our results show that the formation energy of codoped system is lower than that of single-element doping, which indica...
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| Main Authors: | , , , , |
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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/10.1155/2012/203529 |
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| author | Xiaohua Li Jibao Lu Ying Dai Meng Guo Baibiao Huang |
| author_facet | Xiaohua Li Jibao Lu Ying Dai Meng Guo Baibiao Huang |
| author_sort | Xiaohua Li |
| collection | DOAJ |
| description | The structural and electronic properties of iron-fluorine (Fe-F) and iron-sulfur (Fe-S) codoped anatase TiO2 are investigated by first-principles based on density functional theory. Our results show that the formation energy of codoped system is lower than that of single-element doping, which indicates the synergic effect of codoping on the stability of the structure. Codopants introduced impurity gap states resulting in the electron transition energy reduction and thus the visible light absorption observed in the samples. It is concluded that Fe-S should be a better codoping pair because Fe-S codoping introduces extended impurity states resulting in stronger visible light absorption than that of Fe-F codoped compounds. This work gives understanding to the recent experiment and provides the evidence of choosing the more effective co-dopants in TiO2. |
| format | Article |
| id | doaj-art-26ee85af174e427aa480f4302cd69f83 |
| 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-26ee85af174e427aa480f4302cd69f832025-02-03T01:10:30ZengWileyInternational Journal of Photoenergy1110-662X1687-529X2012-01-01201210.1155/2012/203529203529The Synthetic Effects of Iron with Sulfur and Fluorine on Photoabsorption and Photocatalytic Performance in CodopedXiaohua Li0Jibao Lu1Ying Dai2Meng Guo3Baibiao Huang4School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, ChinaSchool of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, ChinaSchool of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, ChinaSchool of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, ChinaSchool of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, ChinaThe structural and electronic properties of iron-fluorine (Fe-F) and iron-sulfur (Fe-S) codoped anatase TiO2 are investigated by first-principles based on density functional theory. Our results show that the formation energy of codoped system is lower than that of single-element doping, which indicates the synergic effect of codoping on the stability of the structure. Codopants introduced impurity gap states resulting in the electron transition energy reduction and thus the visible light absorption observed in the samples. It is concluded that Fe-S should be a better codoping pair because Fe-S codoping introduces extended impurity states resulting in stronger visible light absorption than that of Fe-F codoped compounds. This work gives understanding to the recent experiment and provides the evidence of choosing the more effective co-dopants in TiO2.http://dx.doi.org/10.1155/2012/203529 |
| spellingShingle | Xiaohua Li Jibao Lu Ying Dai Meng Guo Baibiao Huang The Synthetic Effects of Iron with Sulfur and Fluorine on Photoabsorption and Photocatalytic Performance in Codoped International Journal of Photoenergy |
| title | The Synthetic Effects of Iron with Sulfur and Fluorine on Photoabsorption and Photocatalytic Performance in Codoped |
| title_full | The Synthetic Effects of Iron with Sulfur and Fluorine on Photoabsorption and Photocatalytic Performance in Codoped |
| title_fullStr | The Synthetic Effects of Iron with Sulfur and Fluorine on Photoabsorption and Photocatalytic Performance in Codoped |
| title_full_unstemmed | The Synthetic Effects of Iron with Sulfur and Fluorine on Photoabsorption and Photocatalytic Performance in Codoped |
| title_short | The Synthetic Effects of Iron with Sulfur and Fluorine on Photoabsorption and Photocatalytic Performance in Codoped |
| title_sort | synthetic effects of iron with sulfur and fluorine on photoabsorption and photocatalytic performance in codoped |
| url | http://dx.doi.org/10.1155/2012/203529 |
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