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| 论文编号: |
122214O120110070 |
| 第一作者所在部门: |
610组 |
| 中文论文题目: |
第一性原理计算硅浓度对硅掺杂锐钛矿二氧化钛的影响
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| 英文论文题目: |
Investigation of the silicon concentration effect on Si-doped anatase TiO2 by first-principles calculation
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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: |
Journal of Solid State Chemistry
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| 年: |
2011
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| 卷: |
184 |
| 期: |
8 |
| 页: |
1983 |
| 联系作者: |
徐耀 |
| 收录类别: |
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| 影响因子: |
2.261
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| 摘要: |
A first-principles calculation based on the density functional theory(DFT) was used to investigate the energetic and electronic properties of Si-doped anatase TiO2 with various silicon concentrations. The theoretical calculations showed that with Si-doping the valence band and conduction band of TiO2 became hybrid ones with large dispersion, which could benefit the mobility of the photo-generated carriers. This result is inagreement with the experimental reports. At lower doping levels, the band gap of Si-doped anatase TiO2 decreases about0.2eV. With the increase of silicon concentration, the band gap increases gradually and larger formation energies are required during the synthesis of Si-doped TiO2. |
| 英文摘要: |
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| 外单位作者单位: |
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| 备注: |
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