Interlayer excitons and Band Alignment in MoS${}_2$/hBN/WSe${}_2$ van der Waals Heterostructures

Abstract

Van der Waals heterostructures (vdWH) provide an ideal playground for exploring light-matter interactions at the atomic scale. In particular, structures with a type-II band alignment can yield detailed insight into free carrier-to-photon conversion processes, which are central to e.g. 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 MoS${}_2$/WSe${}_2$ with and without intercalated hBN layers, finding excellent agreement with experimental photoluminescence spectra. Comparison to density functional theory calculations demonstrate the crucial role of self-energy and electron-hole interaction effects.

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• Dimensionality of excitons in stacked van der Waals materials: The example of hexagonal boron nitride
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• Suppressed out-of-plane polarizability of free excitons in monolayer WSe${}_2$
• Light-matter interaction in van der Waals heterostructures
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• Anomalous Non-Hydrogenic Exciton Series in 2D Materials on High-$\kappa$ Dielectric Substrates
• Tuning of impurity-bound interlayer complexes in a van der Waals heterobilayer
• Visualizing band structure hybridization and superlattice effects in twisted MoS${}_2$/WS${}_2$ heterobilayers
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• Electronic Transport of Two-Dimensional Ultrawide Bandgap Material h-BeO
• Electrically tunable dipolar interactions between layer-hybridized excitons
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• Tunable properties of excitons in double monolayer semiconductor heterostructures
• Tuning exciton complexes in twisted bilayer WSe2 at intermediate misorientation
• Ultrafast nano-imaging of dark excitons
• Interlayer excitonic spectra of vertically stacked MoSe${}_2$/WSe${}_2$ heterobilayers
• Simple linear response model for predicting energy band alignment of two-dimensional vertical heterostructure
• Intrinsic edge excitons in two-dimensional MoS${}_2$
• Impact of charge transfer excitons on unidirectional exciton transport in lateral TMD heterostructures
• Excitonic insulators and superfluidity in 2D bilayers without external fields
• Two dimensional semiconductors: optical and electronic properties
• Moiré lattice-induced formation and tuning of hybrid dipolar excitons in twisted WS${}_2$/MoSe${}_2$ heterobilayers
• Photoexcitation of planar Wannier excitons by twisted photons
• Robustness of momentum-indirect interlayer excitons in MoS2/WSe2 heterostructure against charge carrier doping
• Tunable electronic energy level alignment and exciton diversity in organic-inorganic van der Waals heterostructures
• Effect of exciton-phonon coupling on the interlayer excitons in transition metal dichalcogenides double layers
• Exciton gas transport through nano-constrictions
• Exciton Superfluidity in 2D Heterostructures from First Principles: The importance of material specific screening
• Photo-physics and electronic structure of lateral graphene/MoS2 and metal/MoS2 junctions
• Electric field tunable magnetoexcitons in Xenes-hBN-TMDC, Xenes-hBN-BP, and Xenes-hBN-TMTC heterostructures
• Observation of the Interlayer Exciton Gases in WSe${}_2$ -p: WSe${}_2$ Heterostructures
• Momentum Conserved Ultrafast Charge Transfer Dynamics of Interlayer Excitons in vdW Heterostructures