Hole-hopping parameters for Marcus-like charge transport, Marcus hole hopping rates, and hole mobilities are calculated for a series of model dimers of a typical hole-transporting material α-NPD using multireference quantum chemistry.
The intramolecular
localization and migration of a triplet exciton
in the N,N′-di(1-naphthyl)-N,N′-diphenyl-(1,1′-biphenyl)-4,4′-diamine
(α-NPD) molecule is studied by the XMCQDPT/CASSCF method. Energy
profiles corresponding to linear interpolations between different
localized states show that the barriers between minima are comparable
with the vibrational energies of the soft modes corresponding to the
transition of one structure to another. The triplet exciton lifetimes
and characteristic migration times are estimated. It is shown that
the intramolecular migration is 3 orders of magnitude faster than
the main triplet decay process in α-NPD, namely, nonradiative
deactivation. Therefore, at room temperature, the excitons can freely
migrate over the molecule and become effectively delocalized during
their lifetime.
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