Exciton Superfluidity in 2D Heterostructures from First Principles: The importance of material specific screening (2304.07900v2)

Abstract: Recent theoretical and experimental studies suggest that van der Waals heterostructures with n- and p-doped bilayers of transition metal dichalcogenides are promising facilitators of exciton superfluidity. Exciton superfluidity in such bilayer systems is often modelled by solving a mean-field gap equation defined for only the conduction and valence band of the electron and hole material respectively. A key quantity entering the gap equation is the effective Coulomb potential acting as the bare interaction in the subspace of the model. Since the model only includes a few bands around the Fermi energy the effective model interaction is partially screened. Although the screening is a material dependent quantity it has in previous works been accounted for in an ad hoc manner, by assuming a static dielectric constant of 2 for a wide range of different materials. In this work we show that the effective model interaction can be derived from first principles using open source code frameworks. Using this novel ab initio downfolding procedure we show that the material dependent screening is essential to predict both magnitude and trends of exciton binding energies and superfluid properties. Furthermore, we suggest new material platforms of both transition metal oxides and dichalcogenides with superior properties compared to the standard devices with two transition metal dichalcogenide layers.