Accurate structural descriptor enabled screening for nitrogen and oxygen vacancy codoped TiO2 with a large bandgap narrowing

doi:10.1016/j.jmst.2021.12.062

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	Accurate structural descriptor enabled screening for nitrogen and oxygen vacancy codoped TiO2 with a large bandgap narrowing
	Zhang, Kangyu 1,2; Yin, Lichang 1,2,3; Liu, Gang 1,2; Cheng, Hui-Ming 2
刊名	JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
	2022-09-20
卷号	122 页码:84-90
关键词	Structural descriptor Bandgap narrowing Doping Machine learning Density functional theory TiO2
ISSN号	1005-0302
DOI	10.1016/j.jmst.2021.12.062
通讯作者	Yin, Lichang(lcyin@imr.ac.cn) ; Liu, Gang(gangliu@imr.ac.cn)
英文摘要	Nitrogen (N) doping has been widely adopted to improve the light absorption of TiO 2 . However, the newly introduced N-2 p states are largely localized thus barely overlap with O-2 p states in the valence band of TiO 2 , resulting in a shoulder-like absorption edge. To realize an apparent overlap between N-2 p and O-2 p states, charge compensation between N 3 - and O 2 - via electron transfer from oxygen vacancies (V O ) to N dopants is one possible strategy. To verify this, in numerous doping configurations of N/V O -codoped anatase TiO 2 , we identified two types of V O position independent N-dopant spatial orderings by efficient screening enabled with a newly designed structural descriptor. Compared with others, these two types of the N-dopant spatial orderings are highly beneficial for charge compensation to produce an apparent overlap between N-2 p and O-2 p states, therefore achieving a large bandgap narrowing. Furthermore, the two types of the N-dopant spatial orderings can also be generalized to N/V O -codoped rutile TiO 2 for bandgap narrowing. (c) 2022 Published by Elsevier Ltd on behalf of The editorial office of Journal of Materials Science & Technology.
资助项目	National Natural Science Foundation of China[51972312] ; National Natural Science Foundation of China[51825204] ; National Natural Science Foundation of China[21633009]
WOS研究方向	Materials Science ; Metallurgy & Metallurgical Engineering
语种	英语
出版者	JOURNAL MATER SCI TECHNOL
WOS记录号	WOS:000788150800009
资助机构	National Natural Science Foundation of China
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/172680]
专题	金属研究所_中国科学院金属研究所
通讯作者	Yin, Lichang; Liu, Gang
作者单位	1.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Peoples R China 2.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China 3.Huaibei Normal Univ, Dept Phys & Elect Informat, Huaibei 235000, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Kangyu,Yin, Lichang,Liu, Gang,et al. Accurate structural descriptor enabled screening for nitrogen and oxygen vacancy codoped TiO2 with a large bandgap narrowing[J]. JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY,2022,122:84-90.
APA	Zhang, Kangyu,Yin, Lichang,Liu, Gang,&Cheng, Hui-Ming.(2022).Accurate structural descriptor enabled screening for nitrogen and oxygen vacancy codoped TiO2 with a large bandgap narrowing.JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY,122,84-90.
MLA	Zhang, Kangyu,et al."Accurate structural descriptor enabled screening for nitrogen and oxygen vacancy codoped TiO2 with a large bandgap narrowing".JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY 122(2022):84-90.