Intrinsic Electric Fields in Two-dimensional Materials Boost the Solar-to-Hydrogen Efficiency for Photocatalytic Water Splitting

Two-dimensional (2D) materials with the vertical intrinsic electric fields show great promise in inhibiting the recombination of photogenerated carriers and widening light absorption region for the photocatalytic applications. For the first time, we investigated the potential feasibility of the experimentally attainable 2D M2X3 (M = Al, Ga, In; X = S, Se, Te) family featuring out-of-plane ferroelectricity used in photocatalytic water splitting. By using first-principles calculations, all the nine members of 2D M2X3 are verified to be available photocatalysts for overall water splitting. The predicted solar-to-hydrogen efficiency of Al2Te3, Ga2Se3, Ga2Te3, In2S3, In2Se3, and In2Te3 are larger than 10%. Excitingly, In2Te3 is manifested to be an infrared-light driven photocatalyst, and its solar-to-hydrogen efficiency limit using the full solar spectrum even reaches up to 32.1%, which breaks the conventional theoretical efficiency limit.