Two-dimensional g-GeC/PtSe2 van der Waals heterostructure: a visible light-driven direct Z-scheme photocatalyst for overall water splitting

Abstract The vertical stacking of different two-dimensional materials to construct van der Waals heterostructures (vdWHs) opens up a promising platform for designing high-efficiency photocatalysts. Direct Z-scheme heterostructures for photocatalytic dissociation have received much attention in recent years, in which charge carriers migrate directly between two semiconductors without redox mediators. Here, the electronic and optical properties as well as the solar-to-hydrogen conversion efficiency of g-GeC/ PtSe 2 vdWHs are systematically investigated, especially for their high-efficiency visible-light water splitting catalyst features. Calculations show that the g-GeC/ PtSe 2 vdWH is a semiconductor with an indirect band gap of 1.356 eV, featuring a type-II band alignment. The built-in electric field E int and band bending at the interface lead to a direct Z-scheme photocatalytic structure, and photocatalytic water splitting can be realized in the pH range of 0–14. In particular, with biaxial tensile strain ϵ = 4% applied, the g-GeC/PtSe 2 vdWH possesses a smaller band gap, wider visible light response range and very high STH conversion efficiency ( η STH ) up to 49.07%, entirely satisfying the optimal photocatalytic water splitting conditions. This work provides a new perspective for designing promising direct Z-scheme visible light water splitting catalysts with a high-efficiency solar energy conversion, beneficially to the development of clean energy.