Electronic properties and interlayer coupling of twisted MoS2/NbSe2 heterobilayers

In this paper we present first-principles calculations, based on both density functional theory and maximallylocalized Wannier functions, to study the electronic properties and interlayer coupling of twisted MoS2/NbSe2heterobilayers. We accurately investigate different stacking configurations and commensurate twist anglesby including an in-depth analysis of the interlayer van der Waals interaction. The metallic character of theinvestigated heterostructures is dominated, at the Fermi energy, by the NbSe2atomic orbitals and shows astrong dependence on the twist angle. Notably, at the smallest considered twist angle, band structure flatteningat the Fermi energy shows up, which should result in a lower conductivity of the metallic heterobilayer.The electrostatic potential analysis reveals no significant modification of the potential pattern with respect tothe potentials of the isolated layers, with the exception of the interface region. A moderate electronic chargeredistribution, compatible with electronically weakly coupled layers, is set up following the formation of theinterface. The dependence of the electronic structure on the twist angle acts as a new degree of freedom fortuning properties relevant in electronic device applications.