Anharmonicity in the High-Temperature Cmcm Phase of SnSe: Soft Modes and Three-Phonon Interactions

Journal article

Skelton, J. M., Burton, L. A., Parker, S. C., Walsh, A., Kim, C.-E., Soon, A., Buckeridge, J., Sokol, A. A., Catlow, C. R. A., Togo, A. and Tanaka, I. (2019). Anharmonicity in the High-Temperature Cmcm Phase of SnSe: Soft Modes and Three-Phonon Interactions. Physical Review Letters. 117, p. 075502. https://doi.org/10.1103/PhysRevLett.117.075502
AuthorsSkelton, J. M., Burton, L. A., Parker, S. C., Walsh, A., Kim, C.-E., Soon, A., Buckeridge, J., Sokol, A. A., Catlow, C. R. A., Togo, A. and Tanaka, I.
Abstract

The layered semiconductor SnSe is one of the highest-performing thermoelectric materials known. We demonstrate, through a first-principles lattice-dynamics study, that the high-temperature Cmcm phase is a dynamic average over lower-symmetry minima separated by very small energetic barriers. Compared to the low-temperature Pnma phase, the Cmcm phase displays a phonon softening and enhanced three-phonon scattering, leading to an anharmonic damping of the low-frequency modes and hence the thermal transport. We develop a renormalization scheme to quantify the effect of the soft modes on the calculated properties, and confirm that the anharmonicity is an inherent feature of the Cmcm phase. These results suggest a design concept for thermal insulators and thermoelectric materials, based on displacive instabilities, and highlight the power of lattice-dynamics calculations for materials characterization.

Year2019
JournalPhysical Review Letters
Journal citation117, p. 075502
Digital Object Identifier (DOI)https://doi.org/10.1103/PhysRevLett.117.075502
Web address (URL)https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.117.075502
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Print10 Aug 2016
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Accepted13 Jan 2016
Deposited21 Oct 2019
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Buckeridge et al. Reply:
Buckeridge, J., Catlow, C. R. A., Scanlon, D. O., Keal, T. W., Sherwood, P., Miskufova, M., Walsh, A., Woodley, S. M. and Sokol, A. A. (2015). Buckeridge et al. Reply: Physical Review Letters. 115 (2), p. 029702. https://doi.org/10.1103/PhysRevLett.115.029702
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