Designing Z-Scheme Type-II ZnSe/GeH van der Waals Heterostructure with High Solar-to-Hydrogen Efficiency for Photocatalytic Water Splitting.
In this work, the structural, electronic, optical, transport, and photocatalytic properties of a ZnSe/GeH heterostructure are systematically investigated using first-principles calculations. The ZnSe/GeH heterostructure exhibits a type-II direct band alignment and a suitable band gap for overall photocatalytic water sp...