Self-defined monolayers, bilayers and trilayers of two-dimensional Janus MoSSe and Ga2SSe van der Waals homojunctions as potential photocatalysts for overall water splitting

Fan Yang, Marie-Christine Record and Pascal Boulet

Renewable Energy, 2025, vol. 245, issue C

Abstract: Recently, two-dimensional Janus transition metal dichalcogenides have received significant attention in the field of photocatalytic water splitting due to their unique structural and electronic properties. The successful synthesis of Janus MoSSe, a highly representative material, has further accelerated research in this area. In this paper, the electronic structures and optical properties of self-defined MoSSe and Ga2SSe monolayer, bilayer and trilayer Janus homojunctions are systematically investigated using first-principles calculations. The results show that both [MoSSe]n and [Ga2SSe]n (with n = 1, 2 or 3) exhibit a type-II energy band arrangement, which is favourable for the effective spatial separation of electron-hole pairs. According to their band edge positions, [MoSSe]1 and [Ga2SSe]n are predicted to enable water splitting reaction under strongly acidic conditions, while the [Ga2SSe]1 may also operate under mildly alkaline conditions. Furthermore, analyses of their optical absorption coefficients and corrected solar-to-hydrogen (STH) efficiencies show that they all have strong light absorption and conversion capabilities. Specifically, [MoSSe]1 demonstrates strong absorption in the visible and ultraviolet regions, achieving a corrected STH efficiency of 20.39 %, while [Ga2SSe]n displays strong absorption primarily in the UV region, with corrected STH efficiency increasing from 6.49 % to 17.02 % as n increases. Additionally, under bias voltage, both [MoSSe]1 and [Ga2SSe]1 can enable spontaneous water splitting reactions. These findings suggest that [MoSSe]1 and [Ga2SSe]n are promising materials for efficient photocatalytic water splitting applications.

Keywords: Janus MoSSe and Ga2SSe; 2D transition metal dichalcogenides; van der waals homojunctions; First-principles calculations; Photocatalytic water splitting (search for similar items in EconPapers)
Date: 2025
References: Add references at CitEc
Citations:

Downloads: (external link)
http://www.sciencedirect.com/science/article/pii/S0960148125004914
Full text for ScienceDirect subscribers only

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:eee:renene:v:245:y:2025:i:c:s0960148125004914

DOI: 10.1016/j.renene.2025.122829

Access Statistics for this article

Renewable Energy is currently edited by Soteris A. Kalogirou and Paul Christodoulides

More articles in Renewable Energy from Elsevier
Bibliographic data for series maintained by Catherine Liu ().