TY - JOUR
T1 - Phonon anharmonicity, lifetimes, and thermal transport in CH3NH3PbI3 from many-body perturbation theory
AU - Whalley, Lucy D.
AU - Skelton, Jonathan M.
AU - Frost, Jarvist M.
AU - Walsh, Aron
PY - 2016/12/8
Y1 - 2016/12/8
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85006316786&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.94.220301
DO - 10.1103/PhysRevB.94.220301
M3 - Article
AN - SCOPUS:85006316786
VL - 94
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 2469-9950
IS - 22
M1 - 220301(R)
ER -