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Issue 48, 2014
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Interfacial charge transfer and enhanced photocatalytic performance for the heterojunction WO3/BiOCl: first-principles study

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Abstract

First-principles calculations based on density functional theory were carried out to explore the interfacial properties of the WO3/BiOCl heterojunction aiming at gaining insights into the roles the interface played in the overall photocatalytic performance. The interfacial effects of the WO3 combination with BiOCl on electronic properties, charge transfer and visible-light response were investigated in detail. The density of states analysis showed that the interfacial structures resulted in a suitable band alignment to separate the excited carriers into two sides of the interface and thus, the electrons–holes recombination could be effectively suppressed. Moreover, excited holes could be readily transferred across the interface from the valence band maximum (VBM) of BiOCl to the VBM of WO3 under visible-light irradiation without being trapped in interfacial mid-gap states.

Graphical abstract: Interfacial charge transfer and enhanced photocatalytic performance for the heterojunction WO3/BiOCl: first-principles study

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Publication details

The article was received on 21 Aug 2014, accepted on 21 Oct 2014 and first published on 21 Oct 2014


Article type: Paper
DOI: 10.1039/C4TA04327H
J. Mater. Chem. A, 2014,2, 20770-20775

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    Interfacial charge transfer and enhanced photocatalytic performance for the heterojunction WO3/BiOCl: first-principles study

    W. Yang, Y. Wen, D. Zeng, Q. Wang, R. Chen, W. Wang and B. Shan, J. Mater. Chem. A, 2014, 2, 20770
    DOI: 10.1039/C4TA04327H

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