Two-dimensional ZnO/MoSe2 van der Waals heterostructure used as promising photocatalyst for water splitting: A DFT study

The electronic properties of the ZnO monolayer supported on the surface of MoSe2 monolayer were studied by the DFT study. The results indicate that the ZnO/MoSe2 vdW heterostructre, a single layer of ZnO monolayer as an effective photosensitizer can effectively absorb visible light, and the excited electrons can be effectively injected from ZnO monolayer into MoSe2 monolayer, thereby achieving carrier separation. Because ZnO/MoSe2 vdW heterostructre can realize the separation of photogenerated electron-hole pairs. On this basis, we further designed a new type of ZnO/MoSe2 vdW heterostructre with a band gap of 1.556 eV, which is conducive to the absorption of visible light and the excitation of carriers. The relative position of the energy band of the ZnO/MoSe2 vdW heterostructre makes light excitation. The electrons can be injected from the conduction band of ZnO monolayer into the conduction band of MoSe2 monolayer, and their interface charge distribution is conducive to the separation of carriers at the interface.