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


Reference:

Whalley, L. D., Skelton, J. M., Frost, J. M. and Walsh, A., 2016. Phonon anharmonicity, lifetimes, and thermal transport in CH3NH3PbI3 from many-body perturbation theory. Physical Review B, 94, 220301(R).

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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.

    Details

    Item Type Articles
    CreatorsWhalley, L. D., Skelton, J. M., Frost, J. M. and Walsh, A.
    DOI10.1103/PhysRevB.94.220301
    DepartmentsFaculty of Science > Chemistry
    RefereedYes
    StatusPublished
    ID Code56527

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