Phonon anharmonicity, lifetimes and thermal transport in CH${}_3$NH${}_3$PbI${}_3$ from many-body perturbation theory

Abstract

Lattice vibrations in CH${}_3$NH${}_3$PbI${}_3$ 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 quasi-particle lifetimes and mean-free paths. The phonon behaviour 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.

References in corpus (8)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Distribution of phonon lifetime in Brillouin zone
• Steric engineering of metal-halide perovskites with tunable optical band gaps
• Molecular ferroelectric contributions to anomalous hysteresis in hybrid perovskite solar cells
• Thermal physics of the lead chalcogenides PbS, PbSe, and PbTe from first principles
• Tuning of the Thermoelectric Figure of Merit of CH${}_3$NH${}_3$MI${}_3$ (M=Pb,Sn) Photovoltaic Perovskites
• Lattice dynamics and the nature of structural transitions in organolead halide perovskites

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