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

Widad Louafi1,*, Karim Rezouali1,2,3, Daniele Varsano4,5, Maurizia Palummo4,5,6, Maurits W. Haverkort7, and Samir Lounis3,8

  • *Contact author: widad.louafi@univ-bejaia.dz
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Phys. Rev. B 112, 205115 – Published 12 November, 2025

DOI: https://doi.org/10.1103/n6py-mmq7

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 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.

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Phys. Rev. B 112, 205115– Published 12 November, 2025
  • Received 20 June 2025
  • Revised 23 September 2025
  • Accepted 24 October 2025
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