A first-principles study of band structure modulation at TiO2 heterogeneous interfaces
文献类型：期刊论文
| 作者 | Li, Shuai1,2; Li, Peng1; Jiang, Yixiao2,3; Li, Xiang2,3; Zhang, Sheng2,3; Sun, Ziyi2,3; Yao, Tingting2,3; Chen, Chunlin2,3 |
| 刊名 | COMPUTATIONAL MATERIALS SCIENCE
 |
| 出版日期 | 2025-01-31 |
| 卷号 | 247页码:8 |
| 关键词 | First-principles calculations Superlattice thickness Heterogeneous interfaces Band structures modulation TiO2 |
| ISSN号 | 0927-0256 |
| DOI | 10.1016/j.commatsci.2024.113550 |
| 通讯作者 | Li, Peng(lipeng@syuct.edu.cn) ; Jiang, Yixiao(yxjiang11s@imr.ac.cn) ; Chen, Chunlin(clchen@imr.ac.cn) |
| 英文摘要 | To enhance the catalytic efficiency of titanium dioxide (TiO2), functioning as a wide-band semiconductor, it is necessary to facilitate the separation of photogenerated charges by modulating its band structure. We constructed (TiO2)n/LaAlO3 (n = 4-11) superlattice models and performed systematic first-principles calculations to investigate the modulation of the thickness of TiO2 on its band structure at interfaces. The results demonstrate that the electrostatic potential differences in the superlattices are higher for the odd layers of TiO2 than those for the even layers. On the other hand, the band gaps of TiO2 at interfaces are all lower than that in the bulk TiO2. As the thickness is increased from 4 to 11 layers, the band gap of TiO2 at the Al-O terminated interface shows a gradual increase. In contrast, the band gap of TiO2 at the La-O terminated interface exhibits fluctuations. These finds demonatrate the thickness and odd-even layers of TiO2 in TiO2/LaAlO3 superlattices can effectively modulate the built-in electric field and the band gap of TiO2 at interfaces. |
| 资助项目 | National Natural Science Foundation of China[52125101] ; National Natural Science Foundation of China[52271015] ; Jihua Laboratory[X210141TL210] ; Basic and Applied Basic Research Major Programme of Guangdong Province, China[2021B0301030003] |
| WOS研究方向 | Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:001364423200001 |
| 出版者 | ELSEVIER |
| 资助机构 | National Natural Science Foundation of China ; Jihua Laboratory ; Basic and Applied Basic Research Major Programme of Guangdong Province, China |
| 源URL |  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Li, Peng; Jiang, Yixiao; Chen, Chunlin |
| 作者单位 | 1.Shenyang Univ Chem Technol, Sch Mat Sci & Engn, Shenyang 110142, Peoples R China 2.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China 3.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li, Shuai,Li, Peng,Jiang, Yixiao,et al. A first-principles study of band structure modulation at TiO2 heterogeneous interfaces[J]. COMPUTATIONAL MATERIALS SCIENCE,2025,247:8. |
| APA | Li, Shuai.,Li, Peng.,Jiang, Yixiao.,Li, Xiang.,Zhang, Sheng.,...&Chen, Chunlin.(2025).A first-principles study of band structure modulation at TiO2 heterogeneous interfaces.COMPUTATIONAL MATERIALS SCIENCE,247,8. |
| MLA | Li, Shuai,et al."A first-principles study of band structure modulation at TiO2 heterogeneous interfaces".COMPUTATIONAL MATERIALS SCIENCE 247(2025):8. |
入库方式： OAI收割
来源：金属研究所
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