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Insights into the mechanism of enhanced visible-light photocatalytic activity of black phosphorus/BiVO4 heterostructure: a first-principles study

Abstract

Bismuth vanadate (BiVO4)-based photocatalysts as the typical solar-water-splitting material have attracted much interest due to its 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 black phosphorus BP/BiVO4 heterostructure, which was realized with remarkable performance on 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 valence/conduction band edge of BP and BiVO4 change with the Fermi level and form a type-II heterostructure with great optical absorption coefficient. Furthermore, charge density difference and Bader charge analysis indicated that the internal electric field will facilitate the separation of e-/h+ pair at the BP/BiVO4 interface and restrain the carrier recombination. Therefore, this present work provides insightful understanding of the physical mechanism and superior photocatalytic performance of this new synthesized system and offer instructions for fabricating superior BiVO4-based heterostructure photocatalysts.

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Publication details

The article was received on 29 Jul 2018, accepted on 07 Sep 2018 and first published on 10 Sep 2018


Article type: Paper
DOI: 10.1039/C8TA07321J
Citation: J. Mater. Chem. A, 2018, Accepted Manuscript
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    Insights into the mechanism of enhanced visible-light photocatalytic activity of black phosphorus/BiVO4 heterostructure: a first-principles study

    Y. Chen, T. Shi, P. Liu, X. Ma, L. Shui, C. Shang, Z. Chen, X. Wang, K. Kempa and G. Zhou, J. Mater. Chem. A, 2018, Accepted Manuscript , DOI: 10.1039/C8TA07321J

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