Journal
APPLIED SURFACE SCIENCE
Volume 469, Issue -, Pages 125-134Publisher
ELSEVIER
DOI: 10.1016/j.apsusc.2018.11.006
Keywords
Photocatalysis; Crystal facet; Bi2WO6/BiOCl heterostructures; Electric field; First-principles
Categories
Funding
- National Natural Science Foundation of China [51502076, 11447183, 11404089, 11347188]
- Natural Science Foundation of Hebei Province [A2015205141, A2015205142]
- Science and Technology Research Project of Higher Education in Hebei province [QN2014046, ZD2017041]
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We explore the effects of crystal facet on the interfacial structures and properties of the Bi2WO6/BiOCl heterostructures using first-principles calculations. The Bi2WO6 (0 1 0) facet is used to match the BiOCl (0 0 1) and (0 1 0) facets to construct the Bi2WO6(0 1 0)/BiOCl(0 0 1) and Bi2WO6(0 1 0)/BiOCl(0 1 0) heterostructures. We find that the Bi2WO6(0 1 0)/BiOCl(0 0 1) interface has a marginal lattice mismatch compared with the Bi2WO6(0 1 0)/BiOCl(0 1 0) interface. The density of states analyses reveal that the Bi2WO6(0 1 0)/BiOCl(0 0 1) heterostructure has a favorable valence band offset. Moreover, a built-in electric field can be formed at the Bi2O6(0 1 0)/BiOCl(0 0 1) interface. The existence of the favorable band offsets and the electric fields in the Bi2WO6(0 1 0)/BiOCl(0 0 1) heterostructure can facilitate the separation of the photo-generated electron-hole pairs, resulting in the higher photocatalytic performance than the Bi2WO6(0 1 0)/BiOCl(0 1 0) heterostructure. Our results show that the crystal facet has an important effect on the photocatalytic properties of the Bi2WO6/BiOCl heterostructures, and also provide a reference for the design of highly efficient heterostructure photo-catalysts combined with crystal facet engineering.
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