| p-d coupling: prerequisite for band-like doping levels in metal oxides | |
| Zhang, Kangyu1,2; Yin, Li-Chang1,2; Deng, Guoqiang1,2; Chen, Xing-Qiu1,2; Cheng, Hui-Ming1,3; Liu, Gang1,2 | |
| 通讯作者 | Yin, Li-Chang(lcyin@imr.ac.cn) ; Liu, Gang(gangliu@imr.ac.cn) |
| 2024-09-25 | |
| 发表期刊 | JOURNAL OF MATERIALS CHEMISTRY A
 |
| ISSN | 2050-7488 |
| 页码 | 8 |
| 摘要 | Identifying the prerequisite of inducing band-like doping levels in wide bandgap metal oxides is a crucial yet open question. Herein, taking boron (B) and nitrogen (N) codoped anatase TiO2 as an example and combining density functional theory calculation with machine learning, it has been revealed that the band-like doping levels mainly originate from a strong p-d coupling between O/N-p pi and Ti-t2g orbitals. Significantly, the existence of strong p-d coupling is an intrinsic characteristic of anatase TiO2 determined entirely by crystal symmetry, which can be used as a universal criterion to predict whether band-like doping levels can be induced in other metal oxides, and the criterion has been fully verified on rutile and brookite TiO2, ScTaO4, WO3, SnO2 and MgTa2O6. Besides, the strong p-d coupling offers a theoretical basis for the long-held empirical understanding that uniform doping is important in achieving stronger visible light absorption for wide bandgap metal oxide photocatalysts. Overall, the uncovered strong p-d coupling provides a simple yet profound guideline for bandgap engineering of metal oxides. The existence of strong p-d coupling between O/N-p pi and metal t2g orbitals is the prerequisite for inducing band-like N doping levels. |
| 资助者 | National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Key R & D Program of China ; International Partnership Program of Chinese Academy of Sciences ; New Cornerstone Science Foundation through the XPLORER PRIZE |
| DOI | 10.1039/d4ta05577b |
| 收录类别 | SCI |
| 语种 | 英语 |
| 资助项目 | National Natural Science Foundation of China[52425201] ; National Natural Science Foundation of China[51972312] ; National Natural Science Foundation of China[2021YFA1500800] ; National Key R & D Program of China[172GJHZ2022010MI] ; International Partnership Program of Chinese Academy of Sciences ; New Cornerstone Science Foundation through the XPLORER PRIZE |
| WOS研究方向 | Chemistry ; Energy & Fuels ; Materials Science |
| WOS类目 | Chemistry, Physical ; Energy & Fuels ; Materials Science, Multidisciplinary |
| WOS记录号 | WOS:001327112900001 |
| 出版者 | ROYAL SOC CHEMISTRY |
| 引用统计 | |
| 文献类型 | 期刊论文 |
| 条目标识符 | http://ir.imr.ac.cn/handle/321006/190403 |
| 专题 | 中国科学院金属研究所 |
| 通讯作者 | Yin, Li-Chang; Liu, Gang |
| 作者单位 | 1.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, 72 Wenhua Rd, Shenyang 110016, Peoples R China 2.Univ Sci & Technol China, Sch Mat Sci & Engn, 72 Wenhua Rd, Shenyang 110016, Peoples R China 3.Chinese Acad Sci, Shenzhen Inst Adv Technol, Inst Technol Carbon Neutral, 1068 Xueyuan Blvd, Shenzhen 518055, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, Kangyu,Yin, Li-Chang,Deng, Guoqiang,et al. p-d coupling: prerequisite for band-like doping levels in metal oxides[J]. JOURNAL OF MATERIALS CHEMISTRY A,2024:8. |
| APA | Zhang, Kangyu,Yin, Li-Chang,Deng, Guoqiang,Chen, Xing-Qiu,Cheng, Hui-Ming,&Liu, Gang.(2024).p-d coupling: prerequisite for band-like doping levels in metal oxides.JOURNAL OF MATERIALS CHEMISTRY A,8. |
| MLA | Zhang, Kangyu,et al."p-d coupling: prerequisite for band-like doping levels in metal oxides".JOURNAL OF MATERIALS CHEMISTRY A (2024):8. |
| 条目包含的文件 | 条目无相关文件。 | |||||
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