Stacking Effects in van der Waals Heterostructures of Silicene and Hexagonal Boron Nitride

Abstract The stacking effects on the electronic structure of van der Waals heterostructures consisting of silicene and hexagonal boron nitride are investigated by first‐principles calculations. It is shown that the stacking is fundamental for the details of the dispersion relation in the vicinity of the Fermi energy (gapped, non‐gapped, linear, parabolic) despite small differences in the total energy. It is also demonstrated that the tight‐binding model of bilayer graphene is able to capture most of these features of the van der Waals heterostructures, and the limitations of the model are identified.