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.

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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
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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</

Maurizia Palummo, Daniele Varsano, Karim Rezouali, Samir Lounis et al.
1 citations
Physical review. B./Physical review. B
2D Materials and Applications
0.52
article

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</

Maurizia Palummo, Daniele Varsano, Karim Rezouali, Samir Lounis, M. W. Haverkort, Widad Louafi
article en
1 citations

Abstract

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.

Physical review. B./Physical review. BVol. 112(20)
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)
Openalex Percentile: Top 30%
2D Materials and Applications
0.52
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