标题:Exploring the effects of crystal facet in Bi2WO6/BiOCl heterostructures on photocatalytic properties: A first-principles theoretical study
作者:Sun, Honggang; Tian, Zhixue; Zhou, Guoli; Zhang, Junmeng; Li, Pan
作者机构:[Sun, Honggang] Shandong Univ, Sch Mech Elect & Informat Engn, Weihai 264209, Peoples R China.; [Tian, Zhixue; Zhou, Guoli; Zhang, Junmeng; Li, Pan] 更多
通讯作者:Li, P
通讯作者地址:[Li, P]Hebei Normal Univ, Coll Phys & Informat Engn, Hebei Adv Thin Films Lab, Shijiazhuang 050024, Hebei, Peoples R China.
来源:APPLIED SURFACE SCIENCE
出版年:2019
卷:469
页码:125-134
DOI:10.1016/j.apsusc.2018.11.006
关键词:Photocatalysis; Crystal facet; Bi2WO6/BiOCl heterostructures; Electric; field; First-principles
摘要: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.
收录类别:SCOPUS;SCIE
Scopus被引频次:2
资源类型:期刊论文
原文链接:https://www.scopus.com/inward/record.uri?eid=2-s2.0-85056155101&doi=10.1016%2fj.apsusc.2018.11.006&partnerID=40&md5=b537b2202879fb7cbac96c13a1e5032a
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