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- W2078135565 abstract "We examine the dynamics of polaron recombination in conjugated polymer systems using mixed quantum-classical molecular dynamics. The model treats the particle-hole pair as a two-dimensional quantum mechanical wavefunction interacting with a classical vibrational lattice. This description allows a natural evolution of the particle-hole wavefunction from the polaron limit to the exciton limit. We have performed real-time simulations of the coupled nuclear and electronic dynamics associated with the scattering of polarons into exciton states. We use these simulations to calculate cross-sections for exciton formation as a function of spin state, and explore the variation of these cross-sections with respect to changes in the magnitude of the particle-hole Coulomb interaction and the effective masses of the quasiparticles. Our results indicate that for an optimal choice of parameters, the electro-luminescence quantum yields as high as 60% can be achieved, substantially greater than the 25% predicted by simple spin statistics." @default.
- W2078135565 created "2016-06-24" @default.
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- W2078135565 date "2001-03-01" @default.
- W2078135565 modified "2023-09-26" @default.
- W2078135565 title "Polaron recombination dynamics in linear polyenes" @default.
- W2078135565 doi "https://doi.org/10.1016/s0379-6779(00)00732-3" @default.
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