A vertically staged 2D van der Waals SnS2/SiS2 heterostructures for photovoltaic and photocatalytic application

This study investigates into the geometric, optical, and thermodynamic characteristics of the vertically staged 2D van der Waals SnS2/SiS2 heterostructure, examining its potential for photovoltaic and photocatalytic applications. A study of the band alignment reveals an indirect band-gap p-type semiconductor with a z-scheme configuration. The density of states highlights the significant influence of S-4p orbitals on the valence band near the Fermi level, while Sn/Si-3p orbitals contribute to the conduction band minimum. Furthermore, the SnS2/SiS2 heterostructure can control interlayer charge transport, impacting the band gap. Notably, the lower work function of the SnS2 layer facilitates the spontaneous migration of electrons from SnS2 to SiS2 within the heterostructure. These results, coupled with reduced work function and enhanced optical properties, emphasize the potential of this heterostructure as an efficient photocatalyst and photovoltaic material.