Construction of direct Z‐Scheme photocatalysts for overall water splitting using two‐dimensional van der waals heterojunctions of metal dichalcogenides

The direct Z‐scheme system constructed by two‐dimensional (2D) materials is an efficient route for hydrogen production from photocatalytic water splitting. In the present work, the 2D van der Waals (vdW) heterojunctions of MoSe2/SnS2, MoSe2/SnSe2, MoSe2/CrS2, MoTe2/SnS2, MoTe2/SnSe2, and MoTe2/CrS2 are proposed to be promising candidates for direct Z‐scheme photocatalysts and verified by first principles calculations. Perpendicular electric field is induced in these 2D vdW heterojunctions, which enhances the efficiency of solar energy utilization. Replacing MoSe2 with MoTe2 not only facilitates the interlayer carrier migration, but also improves the optical absorption properties for these heterojunctions. Excitingly, the 2D vdW MoTe2/CrS2 heterojunction is demonstrated, for the first time, to be 2D near‐infrared‐light driven photocatalyst for direct Z‐scheme water splitting. © 2018 Wiley Periodicals, Inc. Theoretical design of direct Z‐scheme photocatalysts using two‐dimensional van der Waals heterojunctions for solar hydrogen generation from water splitting.