CMD30 FisMat2023 - Submission - View

Abstract title: Ab initio predictions of new exciton insulators
Submitting author: Fredrik Nilsson
Affiliation: Technical University of Denmark (DTU)
Affiliation Address: Computational Atomic-scale Materials Design (CAMD), Department of Physics, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark
Country: Denmark
Other authors and affiliations: Mikael Kuisma (DTU), Sahar Pakdel (DTU), Kristian S. Thygesen (DTU)
Abstract
Van der Waal Heterostructures provide promising platforms to study exciton condensation since they can host long lived excitons formed by spatially separated electron-hole pairs. In double bilayer graphene experimental evidence of exciton condensation was found 2018 (W. Burg et. al Phys. Rev. Lett. 120, 2018). Recently also MoSe2/WSe2 bilayers have been shown to become excitonic insulators at certain electron and hole concentrations (Wang et al, Nature 574, 2019, L. Ma et al, Nature 598, 2021). In all these experimental setups the electron hole layers were separated by dielectric barriers and the electron and hole concentrations were tuned using external gates.  In this work we explore how novel exciton insulators and exciton superfluids can be formed in bilayers of TMDs and Janus materials, without the need for external gates and insulating barriers. Our work combines state-of-the-art tools, such as the GW-approximation, Quantum Electrostatic Heterostructure model (Andersen et al Nano Lett. 15, 2015) and Exciton Density Functional Theory (Nilsson et. al. Phys. Rev. Mat. 5, 2021) with a new downfolding procedure that allows for ab initio modelling of exciton superfluidity in general van der Waal heterostructures (Nilsson et al J. Phys. Chem. Lett. 14, 2023).