Z-scheme Al₂SeTe/GaSe and Al₂SeTe/InS van der Waals heterostructures for photocatalytic water splitting

Designing Z-scheme van der Waals (vdW) heterostructured photocatalysts is a promising strategy for developing highly efficient overall water splitting. Herein, by employing density functional theory calculations, we systematically investigated the stability, electronic structures, photocatalytic and optical properties of Al2SeTe, GaSe, and InS monolayers and their corresponding vdW heterostructures. Interestingly, electronic structures show that all vdW heterostructures have direct band gaps, which is conducive to the transition of electrons from the valence band to the conduction band. Notably, Al2TeSe/GaSe and Al2TeSe/InS vdW heterostructures possess large overpotentials for Z-scheme photocatalytic water splitting, as proved by the results of band edge positions and band structure bending. Moreover, these vdW heterostructures exhibit good optical absorption in ultraviolet and visible light regions. We believe that our findings will open a new avenue for the modulation and development of Al2TeSe/GaSe and Al2TeSe/InS vdW heterostructures for photocatalytic water splitting.