2D Janus ZrSSe/SnSSe Heterostructure: A Promising Candidate for Photocatalytic Water Splitting.

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The distinctive physical characteristics and wide range of potential applications in optoelectronic and photovoltaic devices have ignited significant interest in two-dimensional materials. Intensive research attention has been focused on Janus transition metal dichalcogenides due to their unique properties resulting from symmetry disruption and their potential in photocatalysis applications. Motivated by the current fascination with Janus TMD heterostructures, we conducted first-principles calculations to examine the stability, electronic, and optical properties of monolayers consisting of ZrSSe, SnSSe, and the ZrSSe/SnSSe heterostructure. The results indicate that the Janus ZrSSe/SnSSe heterostructure exhibits a structural and mechanical stability. Using the HSE06 functional, the ZrSSe/SnSSe heterostructure shows an indirect band gap of 1.20 eV, and band edge analysis reveals a type-II band alignment. The potential for photo/electrocatalysis in the ZrSSe/SnSSe heterostructure for water splitting or generating reactive oxygen species (ROS) has been explored, and it was found that the oxygen evolution reaction (OER) can spontaneously activate in acidic (pH = 0) media under light irradiation, with a potential of U = 1.82 eV. Additionally, the ZrSSe/SnSSe heterostructure exhibits strong light absorption across a wide range, from visible light to the ultraviolet region, at various levels. These findings open up possibilities for the application of ZrSSe/SnSSe-based materials in optoelectronic devices.