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Issue 7, 2012
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Investigation of band offsets of interface BiOCl:Bi2WO6: a first-principles study

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Abstract

Density functional theory calculations are performed to study the band offsets at the interface of two photocatalytic materials BiOCl:Bi2WO6. It is found that the W–O bonded interface shows the most stability. An intrinsic interface fails to enhance the charge-carrier separation due to the improper band alignment between these two materials. Sulfur (S) is proposed to replace the bulk oxygen (O) site and thus tune the band edges of BiOCl to enhance the photocatalytic performance of the heterojunction. Furthermore, the presence of S provides an extra charge to generate a clean interface with minimal gap states that also benefits carrier migration across the heterojunction.

Graphical abstract: Investigation of band offsets of interface BiOCl:Bi2WO6: a first-principles study

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Publication details

The article was received on 09 Oct 2011, accepted on 07 Dec 2011 and first published on 07 Dec 2011


Article type: Paper
DOI: 10.1039/C2CP23186G
Phys. Chem. Chem. Phys., 2012,14, 2450-2454

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    Investigation of band offsets of interface BiOCl:Bi2WO6: a first-principles study

    W. Wang, W. Yang, R. Chen, X. Duan, Y. Tian, D. Zeng and B. Shan, Phys. Chem. Chem. Phys., 2012, 14, 2450
    DOI: 10.1039/C2CP23186G

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