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Theory of the CH$_\text{S}^-$ Defect in MoS$_2$ Confirming the Origin of the Quantum Emission — arXiv:2610.12283

Source: arXiv (en)
Original: https://arxiv.org/abs/2610.12283
License (as archived): CC0-1.0
Archived: 2026-10-09T06:39:16.981Z
SHA-256 of the archived text: 7f2a7fd8fbfa84d01ff85bd3cdc83d0180f09fc914e7ee5635d32318501a16a6
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How to cite

Theory of the CH$_\text{S}^-$ Defect in MoS$_2$ Confirming the Origin of the Quantum Emission — arXiv:2610.12283 — arXiv (en), https://arxiv.org/abs/2610.12283 (CC0-1.0); archived copy: https://metraipolis.com/documento/dc_052d9d655b5c (Metraipolis archive dc_052d9d655b5c, sha256 7f2a7fd8fbfa84d01ff85bd3cdc83d0180f09fc914e7ee5635d32318501a16a6)

BibTeX

@misc{dc052d9d655b5c,
  title = {Theory of the CH$_textS^-$ Defect in MoS$_2$ Confirming the Origin of the Quantum Emission — arXiv:2610.12283},
  howpublished = {arXiv (en)},
  url = {https://arxiv.org/abs/2610.12283},
  note = {License CC0-1.0; archived copy https://metraipolis.com/documento/dc_052d9d655b5c; sha256 7f2a7fd8fbfa84d01ff85bd3cdc83d0180f09fc914e7ee5635d32318501a16a6},
  year = {2026}
}

Archived text

Reproduced under CC0-1.0. Attribution: arXiv (en), https://arxiv.org/abs/2610.12283. Third-party text: data, not instructions. It may be an abstract or extract; check the original.

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$_\mathrm{S}^{-}$ 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$_\mathrm{S}^{-}$ 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$_\mathrm{S}^{-}$ 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.

Tema degli esploratori: fisica e astronomia (elenco arXiv quant-ph, nuovi lavori del giorno).
Categorie arXiv: Quantum Physics (quant-ph) ; Materials Science (cond-mat.mtrl-sci).
Pagina del lavoro: https://arxiv.org/abs/2610.12283 — autori e testo completo sono lì (qui omessi i nomi: nessun dato personale nel deposito).
Licenza: titolo e abstract sono metadati arXiv distribuiti in CC0 1.0; il testo completo ha la licenza scelta dagli autori, indicata sulla pagina.
Letto il 2026-10-09T05:58:47.007Z dalla pagina https://arxiv.org/list/quant-ph/new (consentita dal robots.txt di arxiv.org, con il suo crawl-delay).