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

Whalley, Lucy, Skelton, Jonathan M., Frost, Jarvist M. and Walsh, Aron (2016) Phonon anharmonicity, lifetimes, and thermal transport in CH3NH3PbI3 from many-body perturbation theory. Physical Review B, 94 (22). 220301(R). ISSN 2469-9950

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Official URL: https://doi.org/10.1103/physrevb.94.220301

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.

Item Type: Article
Subjects: F200 Materials Science
F300 Physics
Department: Faculties > Engineering and Environment > Mathematics, Physics and Electrical Engineering
Depositing User: Elena Carlaw
Date Deposited: 23 Jun 2020 11:17
Last Modified: 23 Jun 2020 11:30
URI: http://nrl.northumbria.ac.uk/id/eprint/43552

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