Phonon anharmonicity, lifetimes, and thermal transport in CH3NH3PbI3 from many-body perturbation theory

Lucy D. Whalley, Jonathan M. Skelton, Jarvist M. Frost, Aron Walsh

Research output: Contribution to journalArticle

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Abstract

Lattice vibrations in CH3NH3PbI3 are strongly interacting, with double-well instabilities present at the Brillouin zone boundary. Analysis within a first-principles lattice-dynamics framework reveals anharmonic potentials with short phonon quasiparticle lifetimes and mean free paths. The phonon behavior is distinct from the inorganic semiconductors GaAs and CdTe where three-phonon interaction strengths are three orders of magnitude smaller. The implications for the applications of hybrid halide perovskites arising from thermal conductivity, band-gap deformation, and charge-carrier scattering through electron-phonon coupling, are presented.
LanguageEnglish
Article number220301(R)
JournalPhysical Review B
Volume94
DOIs
StatusPublished - 8 Dec 2016

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Lattice vibrations
lattice vibrations
perovskites
Brillouin zones
mean free path
halides
charge carriers
electron scattering
thermal conductivity
perturbation theory
methylidyne
life (durability)
Beam plasma interactions
Charge carriers
Thermal conductivity
Energy gap
interactions
Scattering
Semiconductor materials
Electrons

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Phonon anharmonicity, lifetimes, and thermal transport in CH3NH3PbI3 from many-body perturbation theory. / Whalley, Lucy D.; Skelton, Jonathan M.; Frost, Jarvist M.; Walsh, Aron.

In: Physical Review B, Vol. 94, 220301(R), 08.12.2016.

Research output: Contribution to journalArticle

Whalley, Lucy D. ; Skelton, Jonathan M. ; Frost, Jarvist M. ; Walsh, Aron. / Phonon anharmonicity, lifetimes, and thermal transport in CH3NH3PbI3 from many-body perturbation theory. In: Physical Review B. 2016 ; Vol. 94.
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