A first-principles study of band structure modulation at TiO2 heterogeneous interfaces

doi:10.1016/j.commatsci.2024.113550

IMR OpenIR

	A first-principles study of band structure modulation at TiO2 heterogeneous interfaces
	Li, Shuai 1,2; Li, Peng 1; Jiang, Yixiao 2,3; Li, Xiang 2,3; Zhang, Sheng 2,3; Sun, Ziyi 2,3; Yao, Tingting 2,3; Chen, Chunlin 2,3
通讯作者	Li, Peng(lipeng@syuct.edu.cn) ; Jiang, Yixiao(yxjiang11s@imr.ac.cn) ; Chen, Chunlin(clchen@imr.ac.cn)
	2025-01-31
发表期刊	COMPUTATIONAL MATERIALS SCIENCE
ISSN	0927-0256
卷号	247 页码:8
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.
关键词	First-principles calculations Superlattice thickness Heterogeneous interfaces Band structures modulation TiO2
资助者	National Natural Science Foundation of China ; Jihua Laboratory ; Basic and Applied Basic Research Major Programme of Guangdong Province, China
DOI	10.1016/j.commatsci.2024.113550
收录类别	SCI
语种	英语
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
WOS类目	Materials Science, Multidisciplinary
WOS记录号	WOS:001364423200001
出版者	ELSEVIER
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/181543
专题	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.