Journal
SMALL
Volume 17, Issue 23, Pages -Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/smll.202008153
Keywords
density functional theory; electron and hole states; electronic structure; multilayer van der Waals heterostructures; transition‐ metal dichalcogenides
Categories
Funding
- Deutsche Forschungsgemeinschaft [GRK 2247/1]
- Projekt DEAL
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Additional electron or hole layers in MoS2/WSe2 heterobilayers can modify interlayer hybridization and affect quasiparticle energy and real-space extent of electron and hole states at different valleys. The band edges can shift from K to Q or Γ with a sufficient number of additional layers, providing a powerful way to tune the properties of interlayer excitons in TMDC heterostructures.
In van der Waals heterostructures of 2D transition-metal dichalcogenides (2D TMDCs) electron and hole states are spatially localized in different layers forming long-lived interlayer excitons. Here, the influence of additional electron or hole layers on the electronic properties of a MoS2/WSe2 heterobilayer (HBL), which is a direct bandgap material, is investigated from first principles. Additional layers modify the interlayer hybridization, mostly affecting the quasiparticle energy and real-space extend of hole states at the Gamma and electron states at the Q valleys. For a sufficient number of additional layers, the band edges move from K to Q or Gamma, respectively. Adding electron layers to the HBL leads to more delocalized K and Q states, while Gamma states do not extend much beyond the HBL, even when more hole layers are added. These results suggest a simple and yet powerful way to tune band edges and the real-space extent of the electron and hole wave functions in TMDC heterostructures, potentially affecting strongly the lifetime and dynamics of interlayer excitons.
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