NDLI: Interfacial charge transfer and enhanced photocatalytic performance for the heterojunction WO<sub>3</sub>/BiOCl: first-principles study

Content Provider	Royal Society of Chemistry (RSC)
Author	Chen, Rong Zeng, Dawen Wen, Yanwei Shan, Bin Wang, Qingbo Wang, Weichao Yang, Wenjuan
Copyright Year	2014
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.
Starting Page	20770
Ending Page	20775
Page Count	6
File Format	HTM / HTML PDF
ISSN	20507488
Volume Number	2
Issue Number	48
Journal	Journal of Materials Chemistry A
DOI	10.1039/c4ta04327h
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Density functional theory Heterojunction Carrier generation and recombination Valence and conduction bands
Content Type	Text
Resource Type	Article
Subject	Chemistry Renewable Energy, Sustainability and the Environment Materials Science

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