Anharmonicity in the high-temperature Cmcm phase of SnSe: soft modes and three-phonon interactions
File(s)PhysRevLett.117.075502.pdf (2.38 MB)
Published version
Author(s)
Type
Journal Article
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.
Date Issued
2016-08-12
Date Acceptance
2016-01-13
Citation
Physical Review Letters, 2016, 117 (7), pp.075502-1-075502-6
ISSN
0031-9007
Publisher
American Physical Society
Start Page
075502-1
End Page
075502-6
Journal / Book Title
Physical Review Letters
Volume
117
Issue
7
Copyright Statement
Published by the American Physical Society under the terms of
the Creative Commons Attribution 3.0 License. Further distribution
of this work must maintain attribution to the author(s) and
the published article’s title, journal citation, and DOI.
the Creative Commons Attribution 3.0 License. Further distribution
of this work must maintain attribution to the author(s) and
the published article’s title, journal citation, and DOI.
License URL
Identifier
https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.117.075502
Subjects
Science & Technology
Physical Sciences
Physics, Multidisciplinary
Physics
PERFORMANCE BULK THERMOELECTRICS
AUGMENTED-WAVE METHOD
LEAD CHALCOGENIDES
PBTE
Publication Status
Published
Article Number
075502
Date Publish Online
2016-08-10