Photocatalysis screening for group III-V vdW heterostructures constructed by MX (M = Ga, In and X = P, As) monolayers.

To harvest solar energy for water splitting and produce pollution-free hydrogen and oxygen, high-performance photocatalysts are essential. Here, by combining different two-dimensional (2D) group III-V MX (M = Ga, In and X = P, As) monolayers, we designed 144 van der Waals (vdW) heterostructures to identify efficient photoelectrochemical materials. Using first-principles calculations, we investigated the stabilities, electronic properties, and optical properties of these heterostructures.