التفاصيل البيبلوغرافية
| العنوان: |
氮掺杂对金红石二氧化钛光电特性影响的理论研究. (Chinese) |
| Alternate Title: |
Theoretical study on effect of nitrogen doping on photoelectric properties of rutile TiO2. (English) |
| المؤلفون: |
侯艳, 高成娟, 吴希喆, 资雪池, 谢露, 杨海征, 闫宇星 |
| المصدر: |
Inorganic Chemicals Industry; Jun2022, Vol. 54 Issue 6, p90-101, 7p |
| Abstract (English): |
Using first-principles LDA+U method, the band structure, density of states and optical properties of rutile TiO2 doped with different concentrations of N element were calculated. Investigation indicated that the band gap of TiO2-xN2 system was narrowed by the N-dopant. Meanwhile, the impurity level formed by the hybrid coupling of O-2p and N-2p orbitals arised near the Fermi level, it made the carrier transition more readily and extended the response range of TiO2-xNx system to visible light. In addition, the impurity level inhibited the recombination of electron-hole pairs and exerted positive effect on the improvement of photocatalytic activity. The research result showed that when N doping amount was 0.062 5, the optical absorption performance and the corresponding photoelectric response of TiO2-xNx system were better. [ABSTRACT FROM AUTHOR] |
| Abstract (Chinese): |
运用第一性原理LDA+U方法, 计算不同浓度氮元素掺杂金红石相二氧化钛的能带结构、态密度和光学 性质, 研究显示氮元素的掺入使TiO2-xNx体系带隙变窄。而O-2p与N-2p轨道杂化耦合在费米能级附近出现了杂质 能级, 促使载流子跃迁变容易, 从而拓展了TiO2-xNx体系对可见光的响应范围。此外, 杂质能级对电子-空穴对的复 合有抑制作用, 对光催化活性的提升具有积极作用。研究结果表明, 当氮元素掺杂量（x）为0.062 5时, TiO2-xNx体系 光吸收性能与光电响应较好. [ABSTRACT FROM AUTHOR] |
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| قاعدة البيانات: |
Complementary Index |