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MO: Fachverband Molekülphysik
MO 17: Theory
MO 17.5: Vortrag
Donnerstag, 12. März 2020, 15:00–15:15, f142
Efficient Charge Generation Via Hole Transfer in Dilute Organic Donor-Fullerene Blends: A High-Dimensional Multi-Step Kinetics Approach Based On Fermi's Golden Rule Rate Theory — •Alexander Schubert1,2,3, Yin Song2, Srijana Bhandari3, Jennifer P. Ogilvie2, Barry D. Dunietz3, and Eitan Geva2 — 1Friedrich-Schiller Universität Jena, Germany — 2University of Michigan, Ann Arbor, USA — 3Kent State University, USA
For efficient organic photovoltaics a broadband photoabsorption that exploits all charge generating pathways would be highly desirable. Electron transfer from organic donors to acceptors has been well-studied and is considered the primary path to charge photogeneration in OPVs, whereas much less is known about the hole transfer pathway. Here we study charge photogeneration in an archetypical system comprising tetraphenyldibenzoperiflanthene(DBP):C70 blends via time-dependent density functional theory (TDDFT) employing a recently developed framework based on a screened range-separated hybrid functional within a polarizable continuum model (SRSH-PCM). Based on such first principles calculations Fermi's golden rule (FGR) rate theory is applied to reveal the multi-state transition kinetics at the donor-acceptor interface. Our simulations support the interpretation of recent multispectral two-dimensional electronic spectroscopy (M-2DES) measurements revealing charge transfer pathways originating in donor and acceptor excitons. We find that both electron and hole transfer occur with comparable rates and efficiencies.