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The curious case of the structural phase transition in SnSe insights from neutron total scattering

Author

Listed:
  • Bo Jiang

    (Oak Ridge National Laboratory
    University of Tennessee)

  • Jennifer Neu

    (Florida State University
    Florida State University
    Florida State University
    Nuclear Nonproliferation Division)

  • Daniel Olds

    (Oak Ridge National Laboratory
    Brookhaven National Laboratory)

  • Simon A. J. Kimber

    (UMR 6303 CNRS-Université Bourgogne Franche-Comté)

  • Katharine Page

    (Oak Ridge National Laboratory
    University of Tennessee)

  • Theo Siegrist

    (Florida State University
    Florida State University)

Abstract

At elevated temperatures SnSe is reported to undergo a structural transition from the low symmetry orthorhombic GeS-type to a higher symmetry orthorhombic TlI-type. Although increasing symmetry should likewise increase lattice thermal conductivity, many experiments on single crystals and polycrystalline materials indicate that this is not the case. Here we present temperature dependent analysis of time-of-flight (TOF) neutron total scattering data in combination with theoretical modeling to probe the local to long-range evolution of the structure. We report that while SnSe is well characterized on average within the high symmetry space group above the transition, over length scales of a few unit cells SnSe remains better characterized in the low symmetry GeS-type space group. Our finding from robust modeling provides further insight into the curious case of a dynamic order-disorder phase transition in SnSe, a model consistent with the soft-phonon picture of the high thermoelectric power above the phase transition.

Suggested Citation

  • Bo Jiang & Jennifer Neu & Daniel Olds & Simon A. J. Kimber & Katharine Page & Theo Siegrist, 2023. "The curious case of the structural phase transition in SnSe insights from neutron total scattering," Nature Communications, Nature, vol. 14(1), pages 1-10, December.
    • Handle: RePEc:nat:natcom:v:14:y:2023:i:1:d:10.1038_s41467-023-38454-0
    DOI: 10.1038/s41467-023-38454-0
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    References listed on IDEAS

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    1. T. Lanigan-Atkins & S. Yang & J. L. Niedziela & D. Bansal & A. F. May & A. A. Puretzky & J. Y. Y. Lin & D. M. Pajerowski & T. Hong & S. Chi & G. Ehlers & O. Delaire, 2020. "Extended anharmonic collapse of phonon dispersions in SnS and SnSe," Nature Communications, Nature, vol. 11(1), pages 1-9, December.
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