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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 25: Hybrid, Organic and Perovskite Optoelectronics and Photovoltaics II

CPP 25.1: Vortrag

Dienstag, 10. März 2026, 11:30–11:45, ZEU/0260

Transiently Delocalised Hybrid Quantum States are the Gateways for Efficient Exciton Dissociation at Organic Donor-Acceptor Interfaces — •Filip Ivanovic¹, Samuele Giannini², Wei-Tao Peng³, and Jochen Blumberger¹ — ¹Department of Physics and Astronomy, University College London, London, United Kingdom — ²Department of Chemistry and Industrial Chemistry, University of Pisa, Pisa, Italy — ³Department of Chemistry, Tunghai University, Taichung City, Taiwan

Organic solar cells (OSCs) have long been the subject of intensive research. Following the absorption of sunlight, localised excitations (excitons) are able to dissociate into separated charges at the interface between donor and acceptor components. Whilst this separation has been leveraged to achieve cell efficiencies above 20%, the exact mechanism by which this occurs remains without consensus.

Theoretical research has been centred on simulating such phenomena on experimentally relevant time scales, whilst sufficiently describing the underlying electronic structure. Here, we introduce our in-house non-adiabatic dynamics package, termed X-SH.

We elucidate the mechanism of ultrafast charge separation in an atomistic OSC junction, where separation is mediated by non-local hybridised states comprising both excitons and separated charges, and in-fact accelerated by non-interfacial exciton dissociation. We then demonstrate that tuning the hybridised states' accessibilities through the density of states can be translated into design rules informing the synthesis of yet more efficient OSCs.

Keywords: Organic photovoltaics; Excited state; Molecular dynamics