Phonon anharmonicity, lifetimes, and thermal transport in CH3NH3PbI3 from many-body perturbation theory
File(s)
Published version
Author(s)
Whalley, LD
Skelton, JM
Frost, JM
Walsh, A
Type
Journal Article
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 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.
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 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.
Date Issued
2016-12-08
Date Acceptance
2016-10-12
Citation
Physical Review B, 2016, 94 (22)
ISSN
1550-235X
Publisher
American Physical Society
Journal / Book Title
Physical Review B
Volume
94
Issue
22
Copyright Statement
© 2016 American Physical Society
Identifier
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000389502700002&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
Subjects
Science & Technology
Physical Sciences
Physics, Condensed Matter
Physics
METAL-HALIDE PEROVSKITES
PHASE-TRANSITIONS
SOLAR-CELLS
SCATTERING
INTERPLAY
DYNAMICS
Fluids & Plasmas
02 Physical Sciences
03 Chemical Sciences
Publication Status
Published
Article Number
220301(R)