https://doi.org/10.1140/epjb/s10051-023-00569-0
Regular Article - Computational Methods
First-principles study on the photocatalytic property of SiS/BSe and SiS2/BSe van der Waals heterojunctions
1
School of Physics and Electronic-Electrical Engineering, Ningxia University, 750021, Yinchuan, Ningxia, People’s Republic of China
2
College of Science, Ningxia Medical University, 750004, Yinchuan, Ningxia, People’s Republic of China
3
College of Physics and Information Technology, Shaanxi Normal University, 710062, Xian, Shaanxi, People’s Republic of China
Received:
6
February
2023
Accepted:
3
July
2023
Published online:
22
July
2023
Using hybrid density functional method, the structure stability, electronic, interfacial and optical characters of the SiS/BSe and SiS2/BSe heterojunctions as well as the effect of electric field and biaxial strain on their photocatalytic performance were systematically studied. The SiS/BSe and SiS2/BSe heterojunctions have structure and thermodynamic stability (at 300 K) and possess stagger band alignment structure and belong to type II heterostructure, which realizes separation of excited electrons and holes in space and prolongs the life time. The two heterojunctions can efficiently promote adsorption rate of solar energy and broaden optical response scope compared with the monolayer BSe. The biaxial strain and electric field can effectively tune the bandgap and the band edge positions of the two heterojunctions. In contrast to the monolayers BSe, the SiS/BSe and SiS2/BSe heterojunctions have much lower 
, showing much higher electron mobility and better photocatalytic activity. The STH efficiency of SiS/BSe and SiS2/BSe heterojunctions is 16.78% and 26.67%, which are higher than that of the monolayers SiS, SiS2 and BSe. The results indicate that SiS/BSe and SiS2/BSe heterojunctions can be used as promising candidates for photocatalytic water splitting.
Supplementary Information The online version contains supplementary material available at https://doi.org/10.1140/epjb/s10051-023-00569-0.
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