This work develops a computationally efficient method to calculate the band structures of van der Waals heterostructures (vdWHs), applying it to a library of 2D hexagonal XY₂ compounds. The method leverages density functional theory (DFT) and assumes limited interlayer electronic interaction beyond classical electrostatic screening. Analysis identifies and categorizes numerous vdWH bilayers with diverse band gaps (0.1-5.5 eV) and band lineups, providing a map for material design and screening.
