Electronic structure and optical properties of anion-doped monoclinic NaTaO3 by first-principles calculations
文献类型：期刊论文
| 作者 | Zhang, Ji1; Zhang, Deming2
|
| 刊名 | CANADIAN JOURNAL OF PHYSICS
 |
| 出版日期 | 2020-03-01 |
| 卷号 | 98 |
| 关键词 | first principles photocatalysts optical properties doped NaTaO3 |
| ISSN号 | 0008-4204 |
| DOI | 10.1139/cjp-2018-0337 |
| 通讯作者 | Zhang, Ji(coolfall123@126.com) |
| 英文摘要 | First-principles density function theory calculations have been performed on the electronic structure and optical properties of mono-doped and co-doped monoclinic NaTaO3 systems. Doping of certain nonmetal ions (N, C, S, and P) and certain co-dopant pairs (C-N, S-N, P-N, and S-P) is investigated. Our calculations show that substitutional doping of C at a Na site, N at an O site, S at a Na site, and P at a Ta site require smaller formation energy based on the optimized structures of doped NaTaO3. In the case of mono-doped NaTaO3, the results indicate that the band gaps were all narrowed resulting in redshift of the absorption edge. However, for C-N, S-N, P-N, and S-P co-doped systems, though the band gap broadened, the appearance of mid-gap and movement of conduction band minimum (CBM) to Fermi energy led to absorption in the visible range. On the basis of the calculated results on nonmetal doped NaTaO3, we theoretically predicted that mono-doped NaTaO3 is more suitable for photocatalysts of water splitting. |
| WOS关键词 | VISIBLE-LIGHT ; PHOTOCATALYTIC ACTIVITY ; WATER ; HYDROGEN ; IRRADIATION ; OXYGEN ; METAL ; O-2 ; H-2 |
| 资助项目 | Natural Science Foundation of Anhui Province[KJ2018A0688] ; Natural Science Foundation of Anhui Province[KJ2017A625] |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000518797400003 |
| 出版者 | CANADIAN SCIENCE PUBLISHING |
| 资助机构 | Natural Science Foundation of Anhui Province |
| 源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/103741]  |
| 专题 | 中国科学院合肥物质科学研究院 |
| 通讯作者 | Zhang, Ji |
| 作者单位 | 1.Anhui Xinhua Univ, Hefei 230088, Peoples R China 2.Chinese Acad Sci, Anhui Inst Opt & Fine Mech, Hefei 230031, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, Ji,Zhang, Deming. Electronic structure and optical properties of anion-doped monoclinic NaTaO3 by first-principles calculations[J]. CANADIAN JOURNAL OF PHYSICS,2020,98. |
| APA | Zhang, Ji,&Zhang, Deming.(2020).Electronic structure and optical properties of anion-doped monoclinic NaTaO3 by first-principles calculations.CANADIAN JOURNAL OF PHYSICS,98. |
| MLA | Zhang, Ji,et al."Electronic structure and optical properties of anion-doped monoclinic NaTaO3 by first-principles calculations".CANADIAN JOURNAL OF PHYSICS 98(2020). |
入库方式： OAI收割
来源：合肥物质科学研究院
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