Journal Article

FZJ-2026-04024

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Influence of interlayer stacking on optical behavior in WSe 2 / MoS 2 van der Waals heterostructures

Louafi, W. (Corresponding author) ; Rezouali, K.FZJ* ; Varsano, D. ; Palummo, M. ; Haverkort, M. W. ; Lounis, S.FZJ*

2025
Inst. Woodbury, NY

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Please use a persistent id in citations: doi:10.1103/n6py-mmq7  doi:10.34734/FZJ-2026-04024

Abstract: 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 interplayamong 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.

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (PGI-1)

Research Program(s):

1. 5211 - Topological Matter (POF4-521) (POF4-521)

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