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PreprintCC BY 4.0arXiv

Stacking-Directed Polarization and Excitonic Engineering in MoS2/MoSe2 van der Waals Heterostructures

  • Mohammed El Amine Miloudi
  • Oliver Kühn
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Abstract

The stacking-dependent polarization and excitonic response of MoS2/MoSe2 heterostructures were investigated using GW+BSE many-body perturbation theory. While homobilayer MoS2 exhibited a switchable interlayer dipole driven by registry-induced symmetry breaking, the MoS2/MoSe2 hetero-interface remained pinned by the intrinsic chemical potential mismatch between sulfur and selenium. In 2L-MoS2/MoSe2 trilayers, the stacking sequence enabled a deterministic control of photogenerated electrons between the central and bottom MoS2 layers, governed by internal electric fields and quasiparticle band-edge shifts of 60--70~meV. Our calculations predicted a 36~meV interlayer excitonic shift, in remarkable agreement with recent experiments. These results elucidate the microscopic link between atomic registry and many-body interactions, establishing transition metal dichalcogenide trilayers as a potential platform for sliding ferroelectricity and programmable optoelectronic functionalities.

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Cite

BibTeXRIS
BibTeX
@misc{miloudi2026stackingdirected,
  title = {{Stacking-Directed Polarization and Excitonic Engineering in MoS$_2$/MoSe$_2$ van der Waals Heterostructures}},
  author = {Mohammed El Amine Miloudi and Oliver Kühn},
  howpublished = {arXiv},
  year = {2026},
  month = oct,
  doi = {10.48550/arxiv.2606.22014},
  eprint = {2606.22014},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2606.22014},
  note = {CC BY 4.0},
}
RIS
TY  - UNPB
TI  - Stacking-Directed Polarization and Excitonic Engineering in MoS_2/MoSe_2 van der Waals Heterostructures
AU  - Mohammed El Amine Miloudi
AU  - Oliver Kühn
PY  - 2026
DA  - 2026/10/30
PB  - arXiv
DO  - 10.48550/arxiv.2606.22014
UR  - https://arxiv.org/abs/2606.22014
AB  - The stacking-dependent polarization and excitonic response of MoS_2/MoSe_2 heterostructures were investigated using GW+BSE many-body perturbation theory. While homobilayer MoS_2 exhibited a switchable interlayer dipole driven by registry-induced symmetry breaking, the MoS_2/MoSe_2 hetero-interface remained pinned by the intrinsic chemical potential mismatch between sulfur and selenium. In 2L-MoS_2/MoSe_2 trilayers, the stacking sequence enabled a deterministic control of photogenerated electrons between the central and bottom MoS_2 layers, governed by internal electric fields and quasiparticle band-edge shifts of 60--70~meV. Our calculations predicted a 36~meV interlayer excitonic shift, in remarkable agreement with recent experiments. These results elucidate the microscopic link between atomic registry and many-body interactions, establishing transition metal dichalcogenide trilayers as a potential platform for sliding ferroelectricity and programmable optoelectronic functionalities.
ER  -