Direct Z-scheme photocatalytic water splitting on SiS2/Janus SiSSe van der Waals heterostructures: A first-principles study

Key Points

• Efficient photocatalytic water splitting achieved in the SiS2/Janus SiSSe heterostructures, enhancing hydrogen production.
• Water splitting efficiency is significantly influenced by the direct z-scheme nature of the heterostructures, optimizing charge separation.
• First-principles calculations demonstrate the potential of van der Waals heterostructures in next-generation photocatalytic materials.
• Findings support the development of innovative materials for sustainable hydrogen energy, highlighting the significance of material design.