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Temperature-Dependent Raman Signatures of Local Symmetry Breaking in Vacancy Double Perovskite Cs2SnI6

  • Tomke E. Glier
  • Nicholas J. Weadock
  • Julian A. Vigil
  • Cole Shank
  • Xixi Qin
  • Gabriel J. Graf
  • Hemamala I. Karunadasa
  • Volker Blum
  • Michael F. Toney
  • Dmitry Reznik
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Abstract

Understanding and controlling the optical, thermal and mechanical properties of K2PtCl6-type double perovskites is essential for the design of lead-free, high-performance thermoelectric and optoelectronic materials. In this study, we investigate Cs2SnI6 using temperature-dependent near-resonance Raman scattering, complemented by density functional theory-based phonon calculations. The appearance of Raman-forbidden phonon modes in the Raman response at cryogenic temperatures provides strong evidence for local symmetry breaking that does not develop into a global structural phase transition. Through detailed analysis of phonon intensities, energies, and spectral lineshapes, we characterize the temperature evolution of the symmetry-broken structural response of Cs2SnI6. Below 200 K, multi-phonon scattering is strongly enhanced, and symmetry-forbidden Raman modes emerge. The temperature dependence of phonon intensities follows a phenomenological Arrhenius behavior, revealing an activation energy of 15-20 meV. These results establish temperature-dependent Raman spectroscopy as a sensitive probe of local structural distortions and anharmonic structural dynamics in Cs2SnI6, providing a robust experimental basis for discussing the microscopic origins of symmetry breaking and electron-phonon coupling in halide double perovskites.

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Cite

BibTeXRIS
BibTeX
@misc{glier2026temperaturedependent,
  title = {{Temperature-Dependent Raman Signatures of Local Symmetry Breaking in Vacancy Double Perovskite Cs$_2$SnI$_6$}},
  author = {Tomke E. Glier and Nicholas J. Weadock and Julian A. Vigil and Cole Shank and Xixi Qin and Gabriel J. Graf and Hemamala I. Karunadasa and Volker Blum and Michael F. Toney and Dmitry Reznik},
  howpublished = {arXiv},
  year = {2026},
  month = nov,
  doi = {10.48550/arxiv.2611.01830},
  eprint = {2611.01830},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2611.01830},
}
RIS
TY  - UNPB
TI  - Temperature-Dependent Raman Signatures of Local Symmetry Breaking in Vacancy Double Perovskite Cs_2SnI_6
AU  - Tomke E. Glier
AU  - Nicholas J. Weadock
AU  - Julian A. Vigil
AU  - Cole Shank
AU  - Xixi Qin
AU  - Gabriel J. Graf
AU  - Hemamala I. Karunadasa
AU  - Volker Blum
AU  - Michael F. Toney
AU  - Dmitry Reznik
PY  - 2026
DA  - 2026/11/01
PB  - arXiv
DO  - 10.48550/arxiv.2611.01830
UR  - https://arxiv.org/abs/2611.01830
AB  - Understanding and controlling the optical, thermal and mechanical properties of K_2PtCl_6-type double perovskites is essential for the design of lead-free, high-performance thermoelectric and optoelectronic materials. In this study, we investigate Cs_2SnI_6 using temperature-dependent near-resonance Raman scattering, complemented by density functional theory-based phonon calculations. The appearance of Raman-forbidden phonon modes in the Raman response at cryogenic temperatures provides strong evidence for local symmetry breaking that does not develop into a global structural phase transition. Through detailed analysis of phonon intensities, energies, and spectral lineshapes, we characterize the temperature evolution of the symmetry-broken structural response of Cs_2SnI_6. Below 200 K, multi-phonon scattering is strongly enhanced, and symmetry-forbidden Raman modes emerge. The temperature dependence of phonon intensities follows a phenomenological Arrhenius behavior, revealing an activation energy of 15-20 meV. These results establish temperature-dependent Raman spectroscopy as a sensitive probe of local structural distortions and anharmonic structural dynamics in Cs_2SnI_6, providing a robust experimental basis for discussing the microscopic origins of symmetry breaking and electron-phonon coupling in halide double perovskites.
ER  -