Defect analysis of TiO2 doped with ytterbium and nitrogen by ab initio calculations
文献类型：期刊论文
| 作者 | Khan, Matiullah; Zeng, Yi; Zhenghua, Lan |
| 刊名 | THEORETICAL CHEMISTRY ACCOUNTS
 |
| 出版日期 | 2019-02-01 |
| 卷号 | 138期号:2 |
| ISSN号 | 1432-881X |
| 关键词 | Point defects Ytterbium Doping concentration Charge compensation |
| DOI | 10.1007/s00214-018-2409-7 |
| 文献子类 | Article |
| 英文摘要 | Different defects are studied in the network of anatase TiO2 to improve the utilization of the material for photoelectrochemical applications. With the ab initio calculations, defect-induced TiO2 models with different doping concentrations and oxidation states of Yb and N dopants are studied. Oxygen-deficient systems are modeled, and the interaction of oxygen vacancy with the Yb and N dopant in the bulk of TiO2 is elucidated. Yb 4f states are coupled with the O 2p states reducing the band gap and shifting the absorption edge of the TiO2 toward visible regime. Increasing Yb doping concentration reduced the band gap, and the 2.08% Yb doping concentration is considered as an optimal Yb doping. Comparing the band structures of mono-doped and codoped samples, Yb, N codoping reduced the band gap while creating isolated states in the forbidden region. Compensated and non-compensated systems of Yb- and/or N-doped TiO2 models are studied. Charge compensation in Yb, N-codoped TiO2 stabilized the system, reduced the band gap without having isolated states and provided broader absorption band. The Ti16-xYbxNyO31-y, x=2, y=1, model provided minimum structure modification with the suitable band structure for photoelectrochemical applications explaining the experimental results for the synergistic effect of Yb, N codoping in TiO2. |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| 出版者 | SPRINGER |
| 源URL | [http://ir.sic.ac.cn/handle/331005/27373]  |
| 专题 | 中国科学院上海硅酸盐研究所 |
| 推荐引用方式 GB/T 7714 | Khan, Matiullah,Zeng, Yi,Zhenghua, Lan. Defect analysis of TiO2 doped with ytterbium and nitrogen by ab initio calculations[J]. THEORETICAL CHEMISTRY ACCOUNTS,2019,138(2). |
| APA | Khan, Matiullah,Zeng, Yi,&Zhenghua, Lan.(2019).Defect analysis of TiO2 doped with ytterbium and nitrogen by ab initio calculations.THEORETICAL CHEMISTRY ACCOUNTS,138(2). |
| MLA | Khan, Matiullah,et al."Defect analysis of TiO2 doped with ytterbium and nitrogen by ab initio calculations".THEORETICAL CHEMISTRY ACCOUNTS 138.2(2019). |
入库方式： OAI收割
来源：上海硅酸盐研究所
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