LAUSR

Van der Waals heterostructures have great potential in large-scale integration devices and exploration of new physics. Experimental investigations allow flexible combinations of two-dimensional crystals in device fabrications. Theory, however, has limitations of supercell sizes and commensurability, translated into computational effort. In this work, we demonstrate the application of the coincidence lattice method to simulate two $$\hbox {hBN/MoSe}_2$$hBN/MoSe2 heterobilayers taking interlayer twist effects into account. We predict that both systems are stable upon contact and interact via van der Waals dispersions. We found that electronic properties of $$\hbox {MoSe}_2$$MoSe2 are preserved for both simulated systems, but hBN suffers from the increase of interface interactions, as evidenced by band structures and density of states calculations. Finally, band discontinuities are obtained and charge transfer arguments explain small shifts in band offsets with respect to natural alignments. We conclude that hBN is a reasonable substrate for preserving useful properties of $$\hbox {MoSe}_2$$MoSe2 for application in electronic and optoelectronic devices, and that interlayer twist angles play a significant role in the physics of van der Waals heterostructures.