Vertical Heterostructures between Transition‐Metal Dichalcogenides—A Theoretical Analysis of the NbS2/WSe2 Junction

Low-dimensional metal-semiconductor vertical heterostructures (VH) are promising candidates in the search of electronic devices at extreme limits miniaturization. Within this line research, here we present a theoretical/computational study NbS$_2$/WSe$_2$ hetero-junction using density functional theory (DFT) and conductance simulations. We first construct atomistic models VH considering all five possible stacking orientations interface, conduct DFT quantum-mechanical (QM) scattering simulations to obtain information on band structure transmission coefficients. then carry out an analysis QM results terms electrostatic potential, fragment decomposition, alignment. The behavior expected from is excellent agreement with, thus fully rationalizes, results, peculiar double-peak profile transmission. Finally, use maximally localized Wannier functions, projected states (PDOS), simple analytic formula predict explain quantitatively differences transport case epitaxial misorientation. class Transition-Metal Dichalcogenide systems, heterostructure exhibits wide interval finite profile, features that could be exploited applications.