| 氮掺杂对金红石二氧化钛光电特性影响的理论研究 |
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| 引用本文： | 侯艳,高成娟,吴希喆,资雪池,谢露,杨海征,闫宇星. 氮掺杂对金红石二氧化钛光电特性影响的理论研究[J]. 无机盐工业, 2022, 54(6): 90-95. DOI: 10.19964/j.issn.1006-4990.2021-0473 |
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| 作者姓名： | 侯艳 高成娟 吴希喆 资雪池 谢露 杨海征 闫宇星 |
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| 作者单位： | 曲靖师范学院化学与环境科学学院，云南 曲靖 655011 |
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| 基金项目： | 云南省地方本科高校基础研究联合专项(202101BA070001-135);云南省教育厅科学研究基金项目(2021J0502) |
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| 摘 要： | 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-x N x 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-x N x 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-x N x 体系光吸收性能与光电响应较好。
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| 关 键 词： | 氮掺杂 金红石二氧化钛 第一性原理 光学性质 |
| 收稿时间： | 2021-09-07 |
Theoretical study on effect of nitrogen doping on photoelectric properties of rutile TiO2 |
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| HOU Yan,GAO Chengjuan,WU Xizhe,ZI Xuechi,XIE Lu,YANG Haizheng,YAN Yuxing. Theoretical study on effect of nitrogen doping on photoelectric properties of rutile TiO2[J]. Inorganic Chemicals Industry, 2022, 54(6): 90-95. DOI: 10.19964/j.issn.1006-4990.2021-0473 |
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| Authors: | HOU Yan GAO Chengjuan WU Xizhe ZI Xuechi XIE Lu YANG Haizheng YAN Yuxing |
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| Affiliation: | College of Chemistry and Environmental Science，Qujing Normal University，Qujing 655011，China |
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| Abstract: | 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-x N2 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-x N x 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-x N x system were better. |
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| Keywords: | N-doping rutile TiO2 first?principles optical properties |
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