Study of the Electronic Structure of B-doped Anatase TiO_2 Based on First-principles Calculation AITranslate
Abstract AITranslate
The lattice parameters, bond lengths of B-O, electronic population, energy band structure, density of electronic states and absorption spectrum of B-doped anatase TiO2 were calculated using the first-principles based on the density functional theory. The results indicate that B doping results in lattice distortion and decreased supercell volume of TiO2. The forbidden band width of B-doped TiO2 only slightly decreases by 0.02 eV,and impurity energy levels are introduced in the bottom of its valence band. B doping can promote light absorption of TiO2 in both ultraviolet region and visible region.
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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 lattice parameters, bond lengths of B-O, electronic population, energy band structure, density of electronic states and absorption spectrum of B-doped anatase TiO2 were calculated using the first-principles based on the density functional theory. The results indicate that B doping results in lattice distortion and decreased supercell volume of TiO2. The forbidden band width of B-doped TiO2 only slightly decreases by 0.02 eV,and impurity energy levels are introduced in the bottom of its valence band. B doping can promote light absorption of TiO2 in both ultraviolet region and visible region.
quote
| GB/T 7714-2015 | [1] ZHENG Shu-kai, WU Guo-hao, LIU Lei. Study of the Electronic Structure of B-doped Anatase TiO_2 Based on First-principles Calculation[J]. Rare Metals and Cemented Carbides, 2013(6): 29-32. |
| MLA | [1] ZHENG Shu-kai, et al., "Study of the Electronic Structure of B-doped Anatase TiO_2 Based on First-principles Calculation." Rare Metals and Cemented Carbides, no. 6, 2013, pp. 29-32. |
| APA | [1] ZHENG Shu-kai, WU Guo-hao, & LIU Lei. (2013). Study of the Electronic Structure of B-doped Anatase TiO_2 Based on First-principles Calculation. Rare Metals and Cemented Carbides(6), 29-32. |
| IEEE | [1] ZHENG Shu-kai, WU Guo-hao, and LIU Lei, "Study of the Electronic Structure of B-doped Anatase TiO_2 Based on First-principles Calculation," Rare Metals and Cemented Carbides, no. 6, pp. 29-32, 2013. keywords: {anatase TiO2;B doping;first-principles calculation;electronic structure;absorption spectrum} |