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 maximally localized Wannier functions, to study the electronic properties and interlayer coupling of twisted MoS2/NbSe2 heterobilayers. We accurately investigate different stacking configurations and commensurate twist angles by including an in-depth analysis of the interlayer van der Waals interaction. The metallic character of the investigated heterostructures is dominated, at the Fermi energy, by the NbSe2 atomic orbitals and shows a strong dependence on the twist angle. Notably, at the smallest considered twist angle, band structure flattening at 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 to the potentials of the isolated layers, with the exception of the interface region. A moderate electronic charge redistribution, compatible with electronically weakly coupled layers, is set up following the formation of the interface. The dependence of the electronic structure on the twist angle acts as a new degree of freedom for tuning properties relevant in electronic device applications.