Authors
Jonathan M Skelton, Lee A Burton, Stephen C Parker, Aron Walsh, Chang-Eun Kim, Aloysius Soon, John Buckeridge, Alexey A Sokol, C Richard A Catlow, Atsushi Togo, Isao Tanaka
Publication date
2016/8/10
Journal
Physical review letters
Volume
117
Issue
7
Pages
075502
Publisher
American Physical Society
Description
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 phase is a dynamic average over lower-symmetry minima separated by very small energetic barriers. Compared to the low-temperature phase, the 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 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.
Total citations
20162017201820192020202120222023202421928242728292020
Scholar articles