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| 论文编号: |
122214O120110075 |
| 第一作者所在部门: |
610组 |
| 中文论文题目: |
第一性原理计算硅氮共掺杂二氧化钛的电子性能
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| 英文论文题目: |
A first-principles calculation on the electronic properties of Si/N-codoped TiO(2)
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| 论文题目英文: |
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| 作者: |
徐耀
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| 论文出处: |
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| 刊物名称: |
APPLIED SURFACE SCIENCE
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| 年: |
2011
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| 卷: |
257 |
| 期: |
7 |
| 页: |
3000 |
| 联系作者: |
徐耀 |
| 收录类别: |
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| 影响因子: |
1.793
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| 摘要: |
To deeply understand the effects of Si/N-codoping on the electronic structures of TiO2 and confirm their photocatalytic performance, a comparison theoretical study of their energetic and electronic properties was carried out involving single N-doping, single Si-doping and three models of Si/N-codoping based
on first-principles. As for N-doped TiO2, an isolated N 2p state locates above the top of valence band and mixes with O 2p states, resulting in band gap narrowing. However, the unoccupied N 2p state acts as electrons traps to promote the electron–hole recombination. Using Si-doping, the band gap has a decrease of 0.24 eV and the valence band broadens about 0.30 eV. These two factors cause a better performance of photocatalyst. The special Si/N-codoped TiO2 model with one O atom replaced by a N atom and its adjacent Ti atom replaced by a Si atom, has the smallest defect formation energy in three codoping models, suggesting the model is the most energetic favorable. The calculated energy results also indicate that the Si incorporation increases theNconcentration in Si/N-codoped TiO2. This model obtains the most narrowed band gap of 1.63 eV in comparison with the other two models. The dopant states hybridize with O 2p states, leading to the valence band broadening and then improving the mobility of photo-generated hole; the N 2p states are occupied simultaneously. The significantly narrowed band gap and the absence of recombination center can give a reasonable explanation for the high photocatalytic activity under visible light. |
| 英文摘要: |
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