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

Jiang, Bo; Neu, Jennifer; Olds, Daniel; Kimber, Simon A. J.; Page, Katharine; Siegrist, Theo

doi:10.1038/s41467-023-38454-0

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

Journal Article · 02 June 2023 · Nature Communications

DOI: https://doi.org/10.1038/s41467-023-38454-0 · OSTI ID:1983503

; Neu, Jennifer;

;

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.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1983503

Journal Information:: Nature Communications, Journal Name: Nature Communications Journal Issue: 1 Vol. 14; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
solid-state chemistry
thermoelectrics

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

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