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氮掺杂对金红石二氧化钛光电特性影响的理论研究
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
作者姓名:侯艳  高成娟  吴希喆  资雪池  谢露  杨海征  闫宇星
作者单位:曲靖师范学院化学与环境科学学院,云南 曲靖 655011
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)
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。

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
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
Authors:HOU Yan  GAO Chengjuan  WU Xizhe  ZI Xuechi  XIE Lu  YANG Haizheng  YAN Yuxing
Affiliation:College of Chemistry and Environmental Science,Qujing Normal University,Qujing 655011,China
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.
Keywords:N-doping  rutile TiO2  first?principles  optical properties  
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