title: Interlayer Excitons and Band Alignment in MoS2/hBN/WSe2van der Waals Heterostructures.
abstract: van der Waals heterostructures (vdWH) are ideal systems for exploring light-matter interactions at the atomic scale. In particular, structures with a type-II band alignment can yield detailed insight into carrier-photon conversion processes, which are central to, for example, solar cells and light-emitting diodes. An important first step in describing such processes is to obtain the energies of the interlayer exciton states existing at the interface. Here we present a general first-principles method to compute the electronic quasi-particle (QP) band structure and excitonic binding energies of incommensurate vdWHs. The method combines our quantum electrostatic heterostructure (QEH) model for obtaining the dielectric function with the many-body GW approximation and a generalized 2D Mott-Wannier exciton model. We calculate the level alignment together with intra- and interlayer exciton binding energies of bilayer MoS2/WSe2with and without intercalated hBN layers, finding excellent agreement with experimental photoluminescence spectra. A comparison to density functional theory calculations demonstrates the crucial role of self-energy and electron-hole interaction effects.
authors.affiliation: Center for Atomic-Scale Materials Design (CAMD), Department of Physics, Technical University of Denmark , DK-2800 Kgs. Lyngby, Denmark.|Center for Nanostructured Graphene (CNG), Technical University of Denmark , DK-2800 Kgs. Lyngby, Denmark.
authors.forename: Simone
authors.identifier: 0000-0001-9553-5259
authors.initials: S
authors.lastname: Latini
authors.affiliation: Center for Atomic-Scale Materials Design (CAMD), Department of Physics, Technical University of Denmark , DK-2800 Kgs. Lyngby, Denmark.
authors.forename: Kirsten T
authors.initials: KT
authors.lastname: Winther
authors.affiliation: Center for Atomic-Scale Materials Design (CAMD), Department of Physics, Technical University of Denmark , DK-2800 Kgs. Lyngby, Denmark.
authors.forename: Thomas
authors.initials: T
authors.lastname: Olsen
authors.affiliation: Center for Atomic-Scale Materials Design (CAMD), Department of Physics, Technical University of Denmark , DK-2800 Kgs. Lyngby, Denmark.|Center for Nanostructured Graphene (CNG), Technical University of Denmark , DK-2800 Kgs. Lyngby, Denmark.
authors.forename: Kristian S
authors.identifier: 0000-0001-5197-214X
authors.initials: KS
authors.lastname: Thygesen
keywords: G0W0; Mott−Wannier model; band alignment; interlayer excitons; van der Waals heterostructures