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Insights into the mechanism of the enhanced visible-light photocatalytic activity of black phosphorus/BiVO4 heterostructure: A first-principles study
Chen, Yuxuan1; Shi, Tingting2; Liu, Pengyi2; Ma, Xinguo3; Shui, Lingling1; Shang, Chaoqun1; Chen ZH(陈志鸿)4; Wang, Xin1; Kempa, Krzysztof1,5; Zhou, Guofu1
Department广州中国科学院沈阳自动化研究所分所
Source PublicationJournal of Materials Chemistry A
ISSN2050-7488
2018
Volume6Issue:39Pages:19167-19175
Indexed BySCI ; EI
EI Accession number20184205943131
WOS IDWOS:000448412000046
Contribution Rank4
Funding OrganizationNational 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
AbstractBismuth 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.
Language英语
WOS SubjectChemistry, Physical ; Energy & Fuels ; Materials Science, Multidisciplinary
WOS KeywordTOTAL-ENERGY CALCULATIONS ; SOLAR WATER OXIDATION ; WAVE BASIS-SET ; Z-SCHEME ; ELECTRONIC-PROPERTIES ; CHARGE-TRANSFER ; BIVO4 ; PERFORMANCE ; PHOSPHORENE ; NANOCOMPOSITE
WOS Research AreaChemistry ; Energy & Fuels ; Materials Science
Funding ProjectNational 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]
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Document Type期刊论文
Identifierhttp://ir.sia.cn/handle/173321/23402
Collection广州中国科学院沈阳自动化研究所分所
Corresponding AuthorShi, Tingting; Wang, Xin
Affiliation1.National Center for International Research on Green Optoelectronics, South China Normal University, Guangzhou 510006, China
2.Siyuan Laboratory, Guangzhou Key Laboratory of Vacuum Coating Technologies and New Energy Materials, Department of Physics, Jinan University, Guangzhou 510632, China
3.School of Science, Hubei University of Technology, Wuhan 430068, China
4.Shenyang Institute of Automation, Guangzhou, Chinese Academy of Sciences, Guangzhou 511458, China
5.Department of Physics, Boston College, Chestnut Hill, MA 02467, United States
Recommended Citation
GB/T 7714
Chen, Yuxuan,Shi, Tingting,Liu, Pengyi,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.,Shi, Tingting.,Liu, Pengyi.,Ma, Xinguo.,Shui, Lingling.,...&Zhou, Guofu.(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.
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