The polarization effect promotes 2D GeSe/XS2 (X=Sn, Zr, Hf) van der Waals heterostructure formed S-scheme photocatalyst

S-scheme heterostructures (HSs) have garnered considerable attention due to their advantages, including enhanced redox capabilities and superior light utilization efficiency, positioning S-scheme HSs as a central focus in photocatalysis research and development. In this study, we explored the photocatalytic properties of GeSe/ XS2-(A1, B1) HSs through first-principles calculations. Our findings reveal that the establishment of built-in electric fields (Eint) and polarized electric fields (Ep) facilitates the formation of S-scheme HSs within GeSe/ XS2-B1 HSs. Moreover, these GeSe/XS2-B1 HSs can spontaneously achieve water splitting under illumination at a pH of 7, demonstrating an exceptionally high solar-to-hydrogen (STH) efficiency exceeding 33.98%, attributed to their S-scheme mechanism and broad light absorption with a high coefficient. Our investigation indicates that GeSe/XS2-B1 HSs represent a promising candidate for robust high-performance photocatalysts.