Enhanced Photocatalytic Properties by Forming Tetragonal ZnX/PbO (X = S, Se) Hetero-Bilayers: A Computational Prediction

The formation of van der Waals hetero-layered structure is a promising strategy to improve the performance of 2D materials in energy-related applications that is superior to the individual components. In the current theoretical work, first-principles calculations are employed to investigate novel tetragonal (t-) ZnX/PbO (X = S, Se) hetero-bilayers (BLs). The state-of-the-art computations based on quasiparticle GW and Bethe–Salpeter equation have been used to calculate the electronic and optical properties of t-ZnX/PbO BLs. It is found that the t-ZnX/PbO BLs have a strong optical absorption in the solar spectrum, making them potentially good candidates for solar energy harvesting. In addition, first-principles calculations also show there is a clear charge transfer from ZnX layer to PbO layer.