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

Bo Jiang, Jennifer Neu, Daniel Olds, Simon A. J. Kimber, Katharine Page () and Theo Siegrist ()
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Bo Jiang: Oak Ridge National Laboratory
Jennifer Neu: Florida State University
Daniel Olds: Oak Ridge National Laboratory
Simon A. J. Kimber: UMR 6303 CNRS-Université Bourgogne Franche-Comté
Katharine Page: Oak Ridge National Laboratory
Theo Siegrist: Florida State University

Nature Communications, 2023, vol. 14, issue 1, 1-10

Abstract: 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.

Date: 2023
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DOI: 10.1038/s41467-023-38454-0

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