Developing photocatalytic water splitting materials for hydrogen production is a crucial strategy for achieving sustainable energy utilization. This study proposes a ZrS2/Ga2SSe van der Waals heterojunction and conducts an in-depth analysis through first-principle calculations. The results show that the heterojunction possesses an indirect bandgap of 1.33 eV, which contributes to its superior optical performance. Its band structure and built-in electric field promote the Z-scheme electron transfer mechanism. High carrier mobility in the heterojunction improves photocatalytic efficiency. Strain engineering further enhances its electronic and optical properties, allowing water splitting across all pH levels within a biaxial strain range of −4% to +2%. Under a −6% compressive strain, there is a 63.06% enhancement in optical performance within the visible light spectrum, and the solar-to-hydrogen efficiency reached 10.93%. Gibbs free energy analysis indicates that the hydrogen evolution reaction, powered by photogenerated electrons, requires only 0.19 eV of energy. Therefore, the ZrS2/Ga2SSe heterojunction is identified as a promising visible-light-driven catalyst for water splitting.
Read full abstract