Journal
MATERIALS TODAY PHYSICS
Volume 10, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.mtphys.2019.100093
Keywords
Phonons; Thermoelectrics; First-principles simulations; Thermal transport
Funding
- U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division, through the Office of Science Early Career Research Program [DE-SC0016166]
- Office of Science of the U.S. DOE
- Thousand Young Talents Program of China
- National Science Foundation of China [11572040]
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The binary compound SnSe exhibits record high thermoelectric performance, largely because of its very low thermal conductivity. The origin of the strong phonon anharmonicity leading to the low thermal conductivity of SnSe is investigated through first-principles calculations of the electronic structure and phonons. It is shown that a Jahn-Teller instability of the electronic structure is responsible for the hightemperature lattice distortion between the Cmcm and Pnma phases. The coupling of phonon modes and the phase transition mechanism are elucidated. This coupled instability of electronic orbitals and lattice dynamics is the origin of the strong anharmonicity causing the ultralow thermal conductivity in SnSe. Exploiting such bonding instabilities to generate strong anharmonicity may provide a new rationale to design efficient thermoelectric materials. (C) 2019 Elsevier Ltd. All rights reserved.
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