Insights into the mechanism of the enhanced visible-light photocatalytic activity of black phosphorus/BiVO4 heterostructure: A first-principles study
文献类型：期刊论文
| 作者 | Chen, Yuxuan2; Zhou, Guofu2; Kempa, Krzysztof2,5; Wang, Xin2; Chen ZH(陈志鸿)1; Shang, Chaoqun2; Shui, Lingling2; Ma, Xinguo3; Liu, Pengyi4; Shi, Tingting4 |
| 刊名 | Journal of Materials Chemistry A
 |
| 出版日期 | 2018 |
| 卷号 | 6期号:39页码:19167-19175 |
| ISSN号 | 2050-7488 |
| 产权排序 | 4 |
| 英文摘要 | Bismuth vanadate (BiVO4)-based photocatalysts as a typical solar-water-splitting material have attracted much interest due to their moderate band gap, fine hole conductivity and good stability. In this work, we perform a comprehensive first-principles study of the structural, electronic and optical properties of a black phosphorus BP/BiVO4 heterostructure, which was realized with remarkable performance in pure water splitting in a very recent experiment. Firstly, the optoelectronic properties and charge transport between BP and BiVO4 are systematically elucidated. We find that the positions of the valence/conduction band edge of BP and BiVO4 change with the Fermi level and form a type-II heterostructure with a high optical absorption coefficient. Furthermore, the charge density difference and Bader charge analysis indicated that the internal electric field will facilitate the separation of e-/h+ pairs at the BP/BiVO4 interface and restrain the carrier recombination. Therefore, the present work provides insightful understanding of the physical mechanism and superior photocatalytic performance of this new synthesized system and offers instructions for fabricating superior BiVO4-based heterostructure photocatalysts. |
| WOS关键词 | TOTAL-ENERGY CALCULATIONS ; SOLAR WATER OXIDATION ; WAVE BASIS-SET ; Z-SCHEME ; ELECTRONIC-PROPERTIES ; CHARGE-TRANSFER ; BIVO4 ; PERFORMANCE ; PHOSPHORENE ; NANOCOMPOSITE |
| 资助项目 | National Natural Science Foundation of China[11574119] ; National Natural Science Foundation of China[51602111] ; Cultivation project of National Engineering Technology Center, Xijiang RD Team[2017B090903008] ; Guangzhou Key Laboratory of Vacuum Coating Technologies and New Energy Materials[201605030008] |
| WOS研究方向 | Chemistry ; Energy & Fuels ; Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:000448412000046 |
| 资助机构 | National Natural Science Foundation of China ; Cultivation project of National Engineering Technology Center, Xijiang RD Team ; Guangzhou Key Laboratory of Vacuum Coating Technologies and New Energy Materials |
| 源URL | [http://ir.sia.cn/handle/173321/23402]  |
| 专题 | 沈阳自动化研究所_广州中国科学院沈阳自动化研究所分所 |
| 通讯作者 | Wang, Xin; Shi, Tingting |
| 作者单位 | 1.Shenyang Institute of Automation, Guangzhou, Chinese Academy of Sciences, Guangzhou 511458, China 2.National Center for International Research on Green Optoelectronics, South China Normal University, Guangzhou 510006, China 3.School of Science, Hubei University of Technology, Wuhan 430068, China 4.Siyuan Laboratory, Guangzhou Key Laboratory of Vacuum Coating Technologies and New Energy Materials, Department of Physics, Jinan University, Guangzhou 510632, China 5.Department of Physics, Boston College, Chestnut Hill, MA 02467, United States |
| 推荐引用方式 GB/T 7714 | Chen, Yuxuan,Zhou, Guofu,Kempa, Krzysztof,et al. Insights into the mechanism of the enhanced visible-light photocatalytic activity of black phosphorus/BiVO4 heterostructure: A first-principles study[J]. Journal of Materials Chemistry A,2018,6(39):19167-19175. |
| APA | Chen, Yuxuan.,Zhou, Guofu.,Kempa, Krzysztof.,Wang, Xin.,Chen ZH.,...&Shi, Tingting.(2018).Insights into the mechanism of the enhanced visible-light photocatalytic activity of black phosphorus/BiVO4 heterostructure: A first-principles study.Journal of Materials Chemistry A,6(39),19167-19175. |
| MLA | Chen, Yuxuan,et al."Insights into the mechanism of the enhanced visible-light photocatalytic activity of black phosphorus/BiVO4 heterostructure: A first-principles study".Journal of Materials Chemistry A 6.39(2018):19167-19175. |
入库方式： OAI收割
来源：沈阳自动化研究所
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