First-principles investigation on the interfacial interaction and electronic structure of BiVO4/WO3 heterostructure semiconductor material

Liu，Yadi1; Zhao，Guang Jin3; Zhang，Jing Xuan4; Bai，Fu Quan1,2; Zhang，Hong Xing1

2021-05-30

10.1016/j.apsusc.2021.149309

APPLIED SURFACE SCIENCE   影响因子和分区

0169-4332

The BiVO/WO heterostructure material is promising photoanode architecture in photoelectrocatalysis hydrogen generation system. However, most studies focused on the relationship between BiVO/WO heterostructure material preparation method, morphology design, heteroatom doping and efficiency. Its internal mechanism and interface engineering have not been investigated in theory. In this work, these questions are answered by exploring the structure, electronic and optical properties of the system, as well as investigating the band arrangement and charge transfer when the interfacial interaction goes from van der Waals form to binding form. The binding form occurs when WO slab and BiVO slab are close enough to form a coherent boundary. It is found that the combination of WO and BiVO can form a heterostructure of type-II energy band arrangement and the formation of built-in electric field at the interface, which allows for better photogenerated charge carrier separation. When the interface binding form appears, the interface channel effect makes the maximum effective electron accumulation more than 4 times that of van der Waals form. Our work not only provides a perspicacious understanding of the photoexcited carrier separation mechanism for BiVO/WO heterostructure, but also sheds light on exploring interfacial interaction in other heterostructure semiconductor materials.

BiVO4/WO3 heterostructure Charge transfer The binding form The vdW form Type-II band alignment

SCI ; EI

英语

其他

WOS:000632432100002

20210809948010

Binding energy ; Charge transfer ; Electric fields ; Electronic structure ; Heterojunctions ; Hydrogen production ; Optical properties ; Semiconductor doping ; Semiconductor materials ; Tungsten compounds ; Van der Waals forces

Gas Fuels:522 ; Electricity: Basic Concepts and Phenomena:701.1 ; Semiconducting Materials:712.1 ; Semiconductor Devices and Integrated Circuits:714.2 ; Light/Optics:741.1 ; Physical Chemistry:801.4 ; Chemical Reactions:802.2

MATERIALS SCIENCE

2-s2.0-85101396946

Scopus

1.Laboratory of Theoretical and Computational Chemistry,Institute of Theoretical Chemistry and College of Chemistry,Jilin University,Changchun,130023,China
2.Beijing National Laboratory for Molecular Sciences,China
3.State Grid Henan Electric Power Research Institute,Zhengzhou,450052,China
4.Department of Chemistry,Southern University of Science and Technology,Shenzhen,518055,China

Liu，Yadi,Zhao，Guang Jin,Zhang，Jing Xuan,et al. First-principles investigation on the interfacial interaction and electronic structure of BiVO4/WO3 heterostructure semiconductor material[J]. APPLIED SURFACE SCIENCE,2021,549.

Liu，Yadi,Zhao，Guang Jin,Zhang，Jing Xuan,Bai，Fu Quan,&Zhang，Hong Xing.(2021).First-principles investigation on the interfacial interaction and electronic structure of BiVO4/WO3 heterostructure semiconductor material.APPLIED SURFACE SCIENCE,549.

Liu，Yadi,et al."First-principles investigation on the interfacial interaction and electronic structure of BiVO4/WO3 heterostructure semiconductor material".APPLIED SURFACE SCIENCE 549(2021).