First-Principles Calculation of Triplet Exciton Diffusion in Crystalline Poly(p-phenylene vinylene)
Igor Lyskov, Egor Trushin, Ben Q Baragiola, Timothy W Schmidt, Jared H Cole, Saly P Russo
JOURNAL OF PHYSICAL CHEMISTRY C | AMER CHEMICAL SOC | Published : 2019
In this article, we present multiscale modeling of triplet exciton energy migrating through the archetypical poly(p-phenylene vinylene) (PPV) polymer in the crystal phase. We combine electronic structure calculations with coupled exciton-nuclear quantum dynamics in order to parameterize exciton evolution in J- A nd H-aggregate configurations. We then apply this parameterization to a master-equation approach to describe transport at the nanoscale. We find that triplet transport is characterized by two remarkably different components: A fast and coherent intrachain and a slow and incoherent interchain. Energy migration along the polymer backbone is accompanied by coherent superpositions develo..View full abstract
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Awarded by Australian government through the Australian Research Council (ARC) under the Centre of Excellence scheme
Awarded by Deutsche Forschungsgemeinschaft
This work was supported by the Australian government through the Australian Research Council (ARC) under the Centre of Excellence scheme (project number CE170100026 and CE170100012). It was also supported by computational resources provided by the Australian government through the National Computational Infrastructure and the Pawsey Supercomputer Centre. E.T. acknowledges support by the Deutsche Forschungsgemeinschaft through the collaborative research center SFB 953.