2025/10/10 by Shivprasad S. Shastri, Shastri, Shivprasad S., Antonio Cammarata +3
Engineering · Materials Science · #2D Materials and Applications #Chemical Physics (physics.chem-ph) #Chemical and Physical Properties of Materials #FOS: Physical sciences #Laser-Ablation Synthesis of Nanoparticles #Materials Science (cond-mat.mtrl-sci)
paper · pdf · doi:10.48550/arxiv.2510.09587
openalex publication_date 2025/10/10 · openalex created_date 2025/10/14 · openalex updated_date 2026/07/28
Semiconductor photocatalysis offers a sustainable route for converting solar energy into chemical energy, enabling the production of clean fuels and valuable chemical products. To this aim, we explore van der Waals heterostructures made up of Janus PtSSe and WXY (X, Y = S, Se, Te and X ≠Y), in the context of photocatalytic applications. The redox capabilities of various heterostructure configurations (atom facing types and stacking orders) are evaluated by aligning the absolute band edge positions with respect to redox potentials of hydrogen and oxygen evolution reaction (HER and OER) and CO2 reduction reactions. The stability of photocatalyst candidates are checked by layer binding energy calculations and ab initio molecular dynamics simulations. The optical absorption spectra suggest good light absorption in the visible range. Further, strain engineering is applied as a way to tune band edges and evaluate the possible use of the heterostructures as photocatalysts. This study shows that van der Waals heterostructure bilayers composed of Janus PtSSe and WSeTe in specific geometric configurations can be potential materials as photocatalysts for HER, OER and CO2 reduction reactions. Finally, we suggest that, although systems made up of PtSSe and WSTe cannot be used for photocatalytic applications, they can be explored for applications in thermoelectric energy conversion or infrared photovoltaics.