Study on Electronic Energy Band Structure of W-doped Anatase TiO_2 Using First-principles AITranslate
Abstract AITranslate
The energy band structure,density of electronic state and absorption spectra of anatase TiO2 be-fore and after W doping were calculated using first-principles based on density functional theory. The re-sults indicate that the band gap of anatase TiO2 narrows and its Fermi level moves into the conduction band after W doping. Substitutional W atoms have significant effects on electronic states of the nearest Ti and O atoms,hut not for the Ti and O atoms far away. W doping weakens UV and visible light absorption of ana-tase TiO2, consistent with the transmission spectra of undoped and W-doped TiO2 films obtained by exper-iments.
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Chinese Library Classification Number:TG146.4[金属学及工艺—金属材料]
Citation Information:
The energy band structure,density of electronic state and absorption spectra of anatase TiO2 be-fore and after W doping were calculated using first-principles based on density functional theory. The re-sults indicate that the band gap of anatase TiO2 narrows and its Fermi level moves into the conduction band after W doping. Substitutional W atoms have significant effects on electronic states of the nearest Ti and O atoms,hut not for the Ti and O atoms far away. W doping weakens UV and visible light absorption of ana-tase TiO2, consistent with the transmission spectra of undoped and W-doped TiO2 films obtained by exper-iments.
quote
| GB/T 7714-2015 | [1] ZHENG Shu-kai, WU Guo-hao, ZHAO Rui, et al. Study on Electronic Energy Band Structure of W-doped Anatase TiO_2 Using First-principles[J]. Rare Metals and Cemented Carbides, 2013(2): 16-20. |
| MLA | [1] ZHENG Shu-kai, et al., "Study on Electronic Energy Band Structure of W-doped Anatase TiO_2 Using First-principles." Rare Metals and Cemented Carbides, no. 2, 2013, pp. 16-20. |
| APA | [1] ZHENG Shu-kai, WU Guo-hao, ZHAO Rui, LIU Su-ping, & LIU Lei. (2013). Study on Electronic Energy Band Structure of W-doped Anatase TiO_2 Using First-principles. Rare Metals and Cemented Carbides(2), 16-20. |
| IEEE | [1] ZHENG Shu-kai, WU Guo-hao, ZHAO Rui, LIU Su-ping, and LIU Lei, "Study on Electronic Energy Band Structure of W-doped Anatase TiO_2 Using First-principles," Rare Metals and Cemented Carbides, no. 2, pp. 16-20, 2013. keywords: {anatase TiO2;W doping;energy band structure;density of electronic states;calculation usingfirst-principles} |