TY - JOUR
T1 - Roles of intramolecular and intermolecular electron-phonon coupling on the formation and transport of large polarons in organic semiconductors
AU - Tamura, Hiroyuki
AU - Tsukada, Masaru
AU - Ishii, Hiroyuki
AU - Kobayashi, Nobuhiko
AU - Hirose, Kenji
N1 - Copyright:
Copyright 2012 Elsevier B.V., All rights reserved.
PY - 2012/7/18
Y1 - 2012/7/18
N2 - Polaronic charge transport of organic semiconductors under thermal fluctuations is analyzed based on semiclassical Ehrenfest dynamics. We consider a coarse-grained model of rubrene crystal accounting for intra- and intermolecular electron-phonon couplings as well as anisotropy of transfer integrals. The charge carrier is distributed over hundreds of molecules under thermal fluctuations, forming a large polaron. The charge mobility is decreased, with increasing the temperature and decreasing the rigidity of lattice. The extent to which the large polaron is delocalized is determined by the transfer integral and the lattice disorder due to the intermolecular electron-phonon coupling. The intramolecular electron-phonon coupling plays a crucial role in facilitating the diffusion of a polaron from a low-energy region of the lattice.
AB - Polaronic charge transport of organic semiconductors under thermal fluctuations is analyzed based on semiclassical Ehrenfest dynamics. We consider a coarse-grained model of rubrene crystal accounting for intra- and intermolecular electron-phonon couplings as well as anisotropy of transfer integrals. The charge carrier is distributed over hundreds of molecules under thermal fluctuations, forming a large polaron. The charge mobility is decreased, with increasing the temperature and decreasing the rigidity of lattice. The extent to which the large polaron is delocalized is determined by the transfer integral and the lattice disorder due to the intermolecular electron-phonon coupling. The intramolecular electron-phonon coupling plays a crucial role in facilitating the diffusion of a polaron from a low-energy region of the lattice.
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U2 - 10.1103/PhysRevB.86.035208
DO - 10.1103/PhysRevB.86.035208
M3 - Article
AN - SCOPUS:84864612848
VL - 86
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
SN - 0163-1829
IS - 3
M1 - 035208
ER -