| Accurate structural descriptor enabled screening for nitrogen and oxygen vacancy codoped TiO2 with a large bandgap narrowing | |
| Zhang, Kangyu1,2; Yin, Lichang1,2,3; Liu, Gang1,2; Cheng, Hui-Ming1 | |
| Corresponding Author | Yin, Lichang(lcyin@imr.ac.cn) ; Liu, Gang(gangliu@imr.ac.cn) |
| 2022-09-20 | |
| Source Publication | JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
 |
| ISSN | 1005-0302 |
| Volume | 122Pages:84-90 |
| Abstract | 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. |
| Keyword | Structural descriptor Bandgap narrowing Doping Machine learning Density functional theory TiO2 |
| Funding Organization | National Natural Science Foundation of China |
| DOI | 10.1016/j.jmst.2021.12.062 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | National Natural Science Foundation of China[51972312] ; National Natural Science Foundation of China[51825204] ; National Natural Science Foundation of China[21633009] |
| WOS Research Area | Materials Science ; Metallurgy & Metallurgical Engineering |
| WOS Subject | Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering |
| WOS ID | WOS:000788150800009 |
| Publisher | JOURNAL MATER SCI TECHNOL |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/172681 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Yin, Lichang; Liu, Gang |
| Affiliation | 1.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China 2.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Peoples R China 3.Huaibei Normal Univ, Dept Phys & Elect Informat, Huaibei 235000, Peoples R China |
| Recommended Citation 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. |
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