Analysis of Indium Oxidation State on the Electronic Structure and Optical Properties of TiO2
文献类型：期刊论文
| 作者 | Khan, Matiullah1,2; Lan, Zhenghua1; Zeng, Yi |
| 刊名 | MATERIALS
 |
| 出版日期 | 2018 |
| 卷号 | 11期号:6 |
| 关键词 | Indium doped TiO2 oxidation state doping concentration optical response |
| ISSN号 | 1996-1944 |
| DOI | 10.3390/ma11060952 |
| 英文摘要 | Due to the high formation energy of Indium interstitial defect in the TiO2 lattice, the most probable location for Indium dopant is substitutional sites. Replacing Ti by In atom in the anatase TiO2 shifted the absorption edge of TiO2 towards visible regime. Indium doping tuned the band structure of TiO2 via creating In 5p states. The In 5p states are successfully coupled with the O 2p states reducing the band gap. Increasing In doping level in TiO2 improved the visible light absorption. Compensating the charge imbalance by oxygen vacancy provided compensated Indium doped TiO2 model. The creation of oxygen vacancy widened the band gap, blue shifted the absorption edge of TiO2 and declined the UV light absorption. The 2.08% In in TiO2 is the optimal Indium doping concentration, providing suitable band structure for the photoelectrochemical applications and stable geometrical configuration among the simulated models. Our results provide a reasonable explanation for the improved photoactivity of Indium doped TiO2. |
| 学科主题 | Materials Science, Multidisciplinary |
| WOS记录号 | WOS:000436500300085 |
| 出版者 | MDPI |
| 资助机构 | Financial Support from National Key R & D program of China (2018YFB0704402), International Partnership Program of Sciences (GJHZ1721), CAS key foundation for exploring scientific instrument (YJKYYQ20170041), Shanghai sailing program (18YF1427000), Shanghai foundation for new research methods (17142201500), Key Research Program of Frontier Science CAS, and Postdoctor industry base, Baoshan District Shanghai, are highly acknowledged. ; Financial Support from National Key R & D program of China (2018YFB0704402), International Partnership Program of Sciences (GJHZ1721), CAS key foundation for exploring scientific instrument (YJKYYQ20170041), Shanghai sailing program (18YF1427000), Shanghai foundation for new research methods (17142201500), Key Research Program of Frontier Science CAS, and Postdoctor industry base, Baoshan District Shanghai, are highly acknowledged. |
| 源URL | [http://ir.sic.ac.cn/handle/331005/24877]  |
| 专题 | 中国科学院上海硅酸盐研究所 |
| 作者单位 | 1.Chinese Acad Sci, State Key Lab High Performance Ceram & Superfine, Shanghai Inst Ceram, Shanghai 200050, Peoples R China 2.Shanghai Career Met Furnace Mat Co Ltd, Shanghai 201908, Peoples R China 3.KUST, Dept Phys, Kohat 26000, Pakistan |
| 推荐引用方式 GB/T 7714 | Khan, Matiullah,Lan, Zhenghua,Zeng, Yi. Analysis of Indium Oxidation State on the Electronic Structure and Optical Properties of TiO2[J]. MATERIALS,2018,11(6). |
| APA | Khan, Matiullah,Lan, Zhenghua,&Zeng, Yi.(2018).Analysis of Indium Oxidation State on the Electronic Structure and Optical Properties of TiO2.MATERIALS,11(6). |
| MLA | Khan, Matiullah,et al."Analysis of Indium Oxidation State on the Electronic Structure and Optical Properties of TiO2".MATERIALS 11.6(2018). |
入库方式： OAI收割
来源：上海硅酸盐研究所
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