期刊
JOURNAL OF CHEMICAL PHYSICS
卷 131, 期 19, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3259549
关键词
conducting polymers; excitons; fluorescence; localised states; Monte Carlo methods; polarisation; radiative lifetimes
资金
- National Science Foundation [CHE-0712981]
- Robert A. Welch Foundation [E-1337]
- Belgian Federal Government
- European-funded projects MINOTOR [FP7-NMP-228424]
- MODECOM [NMP3-CT-016434]
- ONE-P [NMP3-LA-2008-212311]
- Belgian National Fund for Scientific Research (FNRS/FRFC)
We report upon a theoretical study of singlet exciton migration and relaxation within a model conjugated polymer chain. Starting from poly[2-methoxy-5-((2-ethylhexyl)oxy)-1,4-phenylenevinylene] polymer chains, we assume that the pi-conjugation is disrupted by conformational disorder of the chain itself, giving rise to a localized Frenkel exciton basis. Electronic coupling between segments as determined by the coupling between the transition densities of the localized excitons gives rise to delocalized exciton states. Using a kinetic Monte Carlo approach to compute the exciton transfer kinetics within the manifold of either the dressed chromophore site basis or dressed eigenstate basis, we find that the decay of the polarization anisotropy of the exciton is profoundly affected by the delocalization of the exciton over multiple basis segments. Two time scales emerge from the exciton migration simulations: a short, roughly 10 ps, time scale corresponding to rapid hopping about the initial excitation site followed by a slower, 180 ps, component corresponding to long range hopping. We also find that excitations can become trapped at long times when the hopping rate to lower-energy states is longer than the radiative lifetime of the exciton.
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