Orbitally driven giant phonon anharmonicity in&nbsp;SnSe

Li, C. W.; Hong, J.; May, A. F.; Bansal, D.; Chi, S.; Hong, T.; Ehlers, G.; Delaire, O.

doi:10.1038/nphys3492

Orbitally driven giant phonon anharmonicity in SnSe

Journal Article · Mon Oct 19 00:00:00 EDT 2015 · Nature Physics

DOI:https://doi.org/10.1038/nphys3492· OSTI ID:1371007

; ; May, A. F.; ; Chi, S.; Hong, T.; Ehlers, G.; Delaire, O.

Understanding elementary excitations and their couplings in condensed matter systems is critical for developing better energy-conversion devices. In thermoelectric materials, the heat-to-electricity conversion efficiency is directly improved by suppressing the propagation of phonon quasiparticles responsible for macroscopic thermal transport. The current record material for thermoelectric conversion efficiency, SnSe, has an ultralow thermal conductivity, but the mechanism behind the strong phonon scattering remains largely unknown. From inelastic neutron scattering measurements and first-principles simulations, we mapped the four-dimensional phonon dispersion surfaces of SnSe, and found the origin of the ionic-potential anharmonicity responsible for the unique properties of SnSe. We show that the giant phonon scattering arises from an unstable electronic structure, with orbital interactions leading to a ferroelectric-like lattice instability. The present results provide a microscopic picture connecting electronic structure and phonon anharmonicity in SnSe, and offers new insights on how electron–phonon and phonon–phonon interactions may lead to the realization of ultralow thermal conductivity.

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Energy Frontier Research Centers (EFRC) (United States). Solid-State Solar-Thermal Energy Conversion Center (S3TEC)

Sponsoring Organization:: DOE Office of Science; USDOE SC Office of Basic Energy Sciences (SC-22)

DOE Contract Number:: SC0001299; SC0001299

OSTI ID:: 1371007

Journal Information:: Nature Physics, Journal Name: Nature Physics Journal Issue: 12 Vol. 11; ISSN 1745-2473

Publisher:: Nature Publishing Group (NPG)

Country of Publication:: United States

Language:: English

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Heavy Doping by Bromine to Improve the Thermoelectric Properties of n-type Polycrystalline SnSe Li, Shan; Wang, Yumei; Chen, Chen Advanced Science, Vol. 5, Issue 9 https://doi.org/10.1002/advs.201800598	journal	July 2018
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Orbitally driven giant phonon anharmonicity in SnSe

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