First-principle Calculation of Electronic Structure of Anatase TiO_2 Doped with Al or F AITranslate
Abstract AITranslate
The energy band structures, density of electronic states and absorption spectra of Al-doped, F-doped and Al-F co-doped anatase TiO2 were calculated using the first-principle plane wave ultra-soft pseudo-potential method based on the density functional theory. The results indicate that the band gaps of all the doped TiO2 decrease to different extent,and that of Al-doped TiO2 decreases most obviously. All the doped anatase TiO2 show blue shift of absorption edge at different level,and among them the blue shift of F-doped TiO2 is the maximum. In visible light region, there is notable increase of absorptivity of F-doped TiO2 and the absorptivity of Al-doped TiO2 is moderately increased, while the absorptivity of A1-F codoped TiO2 is not increased.
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Basic Information:
DOI：
Chinese Library Classification Number:TG146.4[金属学及工艺—金属材料]
Citation Information:
The energy band structures, density of electronic states and absorption spectra of Al-doped, F-doped and Al-F co-doped anatase TiO2 were calculated using the first-principle plane wave ultra-soft pseudo-potential method based on the density functional theory. The results indicate that the band gaps of all the doped TiO2 decrease to different extent,and that of Al-doped TiO2 decreases most obviously. All the doped anatase TiO2 show blue shift of absorption edge at different level,and among them the blue shift of F-doped TiO2 is the maximum. In visible light region, there is notable increase of absorptivity of F-doped TiO2 and the absorptivity of Al-doped TiO2 is moderately increased, while the absorptivity of A1-F codoped TiO2 is not increased.
quote
| GB/T 7714-2015 | [1] WU Guo-hao, ZHENG Shu-kai, LIU Lei. First-principle Calculation of Electronic Structure of Anatase TiO_2 Doped with Al or F[J]. Rare Metals and Cemented Carbides, 2013(5): 39-42. |
| MLA | [1] WU Guo-hao, et al., "First-principle Calculation of Electronic Structure of Anatase TiO_2 Doped with Al or F." Rare Metals and Cemented Carbides, no. 5, 2013, pp. 39-42. |
| APA | [1] WU Guo-hao, ZHENG Shu-kai, & LIU Lei. (2013). First-principle Calculation of Electronic Structure of Anatase TiO_2 Doped with Al or F. Rare Metals and Cemented Carbides(5), 39-42. |
| IEEE | [1] WU Guo-hao, ZHENG Shu-kai, and LIU Lei, "First-principle Calculation of Electronic Structure of Anatase TiO_2 Doped with Al or F," Rare Metals and Cemented Carbides, no. 5, pp. 39-42, 2013. keywords: {anatase TiO2;Al doping;F doping;first-principle calculation;density functional theory;blue shift} |