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PreprintarXiv licencearXiv

Theory of the CHS- Defect in MoS2 Confirming the Origin of the Quantum Emission

  • Chanaprom Cholsuk
  • Tobias Vogl
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Abstract

Establishing the microscopic origin of localized emission in two-dimensional materials through consistent agreement between experiment and theory remains challenging. Recent STM/STS-STML measurements assigned an emission near 1.8 eV in monolayer MoS2/hBN(2L)/graphene to the negatively charged CHS− defect. However, a comprehensive theoretical description of this emitter is still lacking. Here, we develop such a description and systematically investigate the photophysical properties of CHS− in monolayer MoS2, two bilayer configurations, and a MoS2/hBN heterostructure. The defect retains a similar local geometry and favors a singlet ground state in all four environments, whereas its electronic transition, zero-phonon line, electron-phonon coupling, radiative lifetime, and transition-dipole orientation depend strongly on the surrounding layers. The isolated-monolayer model exhibits substantial structural reorganization and produces a broad, dominant phonon sideband that is inconsistent with experiment. Adding an adjacent layer, either MoS2 or hBN, substantially suppresses the phonon sideband, with only a minor dependence on the defect position in bilayer MoS2. In particular, the MoS2/hBN model yields a weak phonon sideband and closely reproduces the experimental photoluminescence lineshape. Our results thus provide the first theoretical agreement of CHS− emission and further reveal the role of adjacent layers in determining the electronic, vibronic, and optical properties of the quantum emitters in two-dimensional materials.

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Cite

BibTeXRIS
BibTeX
@misc{cholsuk2026theory,
  title = {{Theory of the CH$_\textS^-$ Defect in MoS$_2$ Confirming the Origin of the Quantum Emission}},
  author = {Chanaprom Cholsuk and Tobias Vogl},
  howpublished = {arXiv},
  year = {2026},
  month = oct,
  doi = {10.48550/arxiv.2610.12283},
  eprint = {2610.12283},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2610.12283},
}
RIS
TY  - UNPB
TI  - Theory of the CH_S^- Defect in MoS_2 Confirming the Origin of the Quantum Emission
AU  - Chanaprom Cholsuk
AU  - Tobias Vogl
PY  - 2026
DA  - 2026/10/08
PB  - arXiv
DO  - 10.48550/arxiv.2610.12283
UR  - https://arxiv.org/abs/2610.12283
AB  - Establishing the microscopic origin of localized emission in two-dimensional materials through consistent agreement between experiment and theory remains challenging. Recent STM/STS-STML measurements assigned an emission near 1.8 eV in monolayer MoS_2/hBN(2L)/graphene to the negatively charged CH_S^− defect. However, a comprehensive theoretical description of this emitter is still lacking. Here, we develop such a description and systematically investigate the photophysical properties of CH_S^− in monolayer MoS_2, two bilayer configurations, and a MoS_2/hBN heterostructure. The defect retains a similar local geometry and favors a singlet ground state in all four environments, whereas its electronic transition, zero-phonon line, electron-phonon coupling, radiative lifetime, and transition-dipole orientation depend strongly on the surrounding layers. The isolated-monolayer model exhibits substantial structural reorganization and produces a broad, dominant phonon sideband that is inconsistent with experiment. Adding an adjacent layer, either MoS_2 or hBN, substantially suppresses the phonon sideband, with only a minor dependence on the defect position in bilayer MoS_2. In particular, the MoS_2/hBN model yields a weak phonon sideband and closely reproduces the experimental photoluminescence lineshape. Our results thus provide the first theoretical agreement of CH_S^− emission and further reveal the role of adjacent layers in determining the electronic, vibronic, and optical properties of the quantum emitters in two-dimensional materials.
ER  -