First-principles study on the photocatalytic property of SiS/BSe and SiS2/BSe van der Waals heterojunctions

Wen-Jing Zhao, Ling Ma (), Liang-Cai Ma, Xing-Hua Tian and Jian-Min Zhang
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Wen-Jing Zhao: Ningxia University
Ling Ma: Ningxia University
Liang-Cai Ma: Ningxia University
Xing-Hua Tian: Ningxia Medical University
Jian-Min Zhang: Shaanxi Normal University

The European Physical Journal B: Condensed Matter and Complex Systems, 2023, vol. 96, issue 7, 1-17

Abstract: Abstract 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 $${m}_{\mathrm{e}}^{*}$$ m e ∗ , 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. Graphical abstract

Date: 2023
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DOI: 10.1140/epjb/s10051-023-00569-0

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