Interplay of Quantum Dynamics, Decoherence, and Recombination
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Cite This: J. Phys. Chem. C 2017, 121, 23276-23286
Charge Generation in Organic Solar Cells: Interplay of Quantum Dynamics, Decoherence, and Recombination Graziâni Candiotto, Alberto Torres, Kahio T. Mazon, and Luis G. C. Rego* Department of Physics, Universidade Federal de Santa Catarina, Florianópolis, SC, CEP 88040-900, Brazil S Supporting Information *
ABSTRACT: The dynamics of photoinduced charge generation is studied for donor−acceptor (D−A) organic interfaces, with focus on the interplay of quantum dynamics, decoherence effects, and recombination. A coarse-grained molecular envelope function model is developed to enable the investigation of large scale D−A heterojunctions, taking into account morphology and molecular orientation as well as the underlying quantum nature of the system. Simulations show that, upon photoexcitation, Frenkel excitons delocalize over several molecules in
