Influence of interlayer stacking on optical behavior in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:msub> <mml:mi>WSe</mml:mi> <mml:mn>2</mml:mn> </mml:msub> <mml:mo>/</mml:mo> <mml:msub> <mml:mi>MoS</mml:mi> <mml:mn>2</
We investigate the impact of crystal alignment on excitonic behavior in <a:math xmlns:a="http://www.w3.org/1998/Math/MathML"> <a:mrow> <a:msub> <a:mi>WSe</a:mi> <a:mn>2</a:mn> </a:msub> <a:mo>/</a:mo> <a:msub> <a:mi>MoS</a:mi> <a:mn>2</a:mn> </a:msub> </a:mrow> </a:math> 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.
Authors
- Maurizia Palummo (ORCID: https://orcid.org/0000-0002-3097-8523)
- Daniele Varsano (ORCID: https://orcid.org/0000-0001-7675-7374)
- Karim Rezouali (ORCID: https://orcid.org/0000-0002-4383-4158)
- Samir Lounis (ORCID: https://orcid.org/0000-0003-2573-2841)
- M. W. Haverkort (ORCID: https://orcid.org/0000-0002-7216-3146)
- Widad Louafi (ORCID: https://orcid.org/0009-0000-3880-3616)
Institutions
- University of Rome Tor Vergata (IT)
- Forschungszentrum Jülich (DE)
- University of Béjaïa (DZ)
- Heidelberg University (DE)
- Istituto Nanoscienze (IT)
- European Theoretical Spectroscopy Facility (BE)
- University of Duisburg-Essen (DE)
- Martin Luther University Halle-Wittenberg (DE)
- Heidelberg Institute for Theoretical Studies (DE)
Publication Details
- Journal
- Physical review. B./Physical review. B
- Published
- 2025-11-12
- DOI
- https://doi.org/10.1103/n6py-mmq7
- Citations
- 1
- Primary Topic
- 2D Materials and Applications
- Type
- article
- Field-Weighted Citation Impact
- 0.52