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Influence of interlayer stacking on optical behavior in WSe2/MoS2 van der Waals heterostructures

We investigate the impact of crystal alignment on excitonic behavior in WSe2/MoS2 van der Waals heterostructures by comparing eclipsed (AA) and staggered (AB) stacking configurations. Our first-principles and symmetry-based analysis reveal that interlayer stacking symmetry plays a central role in de...

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Main Authors: Louafi, Widad (Author) , Rezouali, Karim (Author) , Varsano, Daniele (Author) , Palummo, Maurizia (Author) , Haverkort, Maurits W. (Author) , Lounis, Samir (Author)
Format: Article (Journal)
Language:English
Published: 12 November, 2025
In: Physical review
Year: 2025, Volume: 112, Issue: 20, Pages: 1-14
ISSN:2469-9969
DOI:10.1103/n6py-mmq7
Online Access:Verlag, kostenfrei, Volltext: https://doi.org/10.1103/n6py-mmq7
Verlag, kostenfrei, Volltext: https://link.aps.org/doi/10.1103/n6py-mmq7
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Author Notes:Widad Louafi, Karim Rezouali, Daniele Varsano, Maurizia Palummo, Maurits W. Haverkort, and Samir Lounis
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Summary:We investigate the impact of crystal alignment on excitonic behavior in WSe2/MoS2 van der Waals heterostructures by comparing eclipsed (AA) and staggered (AB) stacking configurations. Our first-principles and symmetry-based analysis reveal that interlayer stacking symmetry plays a central role in determining the nature of electron-hole pairs. We uncover a rich variety of excitonic states, including spatially confined two-dimensional (2D) excitons, delocalized three-dimensional (3D) excitons, and charge-transfer (CT) excitons with interlayer character. The dimensionality and optical activity of these excitons are governed by the interplay among orbital character, interlayer hybridization, and symmetry-imposed selection rules. Our findings establish general principles for engineering excitonic properties in van der Waals heterostructures through controlled layer orientation and stacking order.
Item Description:Veröffentlicht: 12. November 2025
Gesehen am 29.01.2026
Im Titel ist die Zahl 2 tiefgestellt
Physical Description:Online Resource
ISSN:2469-9969
DOI:10.1103/n6py-mmq7

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