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

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

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74 Citations (Scopus)
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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.

Original languageEnglish
Article number220301(R)
JournalPhysical Review B
Volume94
Issue number22
DOIs
Publication statusPublished - 8 Dec 2016
Externally publishedYes

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