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

• Published in: Physical review letters Vol. 117; no. 7; p. 075502
• Main Authors: Skelton, Jonathan M, Burton, Lee A, Parker, Stephen C, Walsh, Aron, Kim, Chang-Eun, Soon, Aloysius, Buckeridge, John, Sokol, Alexey A, Catlow, C Richard A, Togo, Atsushi, Tanaka, Isao
• Format: Journal Article
• Language: English
• Published: United States 12.08.2016

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...