First-principle Calculation of Electronic Structure of Zn-doped Anatase TiO_2 AITranslate
Abstract AITranslate
The band structures,electronic density of states, charge population and absorption spectra of Zn- doped anatase TiO2 with and without O vacancy were calculated using first-principles based on density functional theory. The results indicate that Zn-doped anatase TiO2 is indirect band gap semiconductor and O vacancy results in the downward shift of its conduction band and valence band bottom. The 3d orbit of Zn mainly contributes to the valence band bottom. Zn doping enhances the absorption ability of anatase TiO2 in most of visible light region and leads to its blue shift in ultraviolet light region. Meanwhile, O va- cancy impairs the absorption ability of Zn-doped anatase TiO2 in visible light region and strengthens its blue shift in ultraviolet light region.
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DOI：
Chinese Library Classification Number:TG146.4[金属学及工艺—金属材料]
Citation Information:
The band structures,electronic density of states, charge population and absorption spectra of Zn- doped anatase TiO2 with and without O vacancy were calculated using first-principles based on density functional theory. The results indicate that Zn-doped anatase TiO2 is indirect band gap semiconductor and O vacancy results in the downward shift of its conduction band and valence band bottom. The 3d orbit of Zn mainly contributes to the valence band bottom. Zn doping enhances the absorption ability of anatase TiO2 in most of visible light region and leads to its blue shift in ultraviolet light region. Meanwhile, O va- cancy impairs the absorption ability of Zn-doped anatase TiO2 in visible light region and strengthens its blue shift in ultraviolet light region.
quote
| GB/T 7714-2015 | [1] ZHENG Shu-kai, WU Guo-hao, LIU Lei, et al. First-principle Calculation of Electronic Structure of Zn-doped Anatase TiO_2[J]. Rare Metals and Cemented Carbides, 2013(4): 42-46. |
| MLA | [1] ZHENG Shu-kai, et al., "First-principle Calculation of Electronic Structure of Zn-doped Anatase TiO_2." Rare Metals and Cemented Carbides, no. 4, 2013, pp. 42-46. |
| APA | [1] ZHENG Shu-kai, WU Guo-hao, LIU Lei, & WANG Fang. (2013). First-principle Calculation of Electronic Structure of Zn-doped Anatase TiO_2. Rare Metals and Cemented Carbides(4), 42-46. |
| IEEE | [1] ZHENG Shu-kai, WU Guo-hao, LIU Lei, and WANG Fang, "First-principle Calculation of Electronic Structure of Zn-doped Anatase TiO_2," Rare Metals and Cemented Carbides, no. 4, pp. 42-46, 2013. keywords: {anatase TiO2;Zn doping;O vacancy;electronic structure;first-principle calculation} |