Connecting molecular and device scale models of key processes in organic photovoltaic devices
Jenny Nelson a, Mohammed Azzouzi a, Jolanda S. Muller a
a Department of Physics, Imperial College London, London SW7 2AZ, UK
Proceedings of Device Physics Characterization and Interpretation in Perovskite and Organic Materials (DEPERO)
VALÈNCIA, Spain, 2023 October 3rd - 5th
Organizers: Sandheep Ravishankar, Juan Bisquert and Evelyne Knapp
Invited Speaker, Jenny Nelson, presentation 036
Publication date: 14th September 2023

In organic photovoltaic devices, current generation results from the sequence of photon absorption, charge separation, and charge collection in competition with recombination. To design higher performance materials and devices, we need models of device output that incoporate both the microscopic, molecular level energy and charge-transfer processes and the macroscopic, device level transport processes. Semiconductor device models are successful in describing charge collection and recombination and the resulting curent-voltage curves, but are unable to relate the processes to milecular properties, whereas molecular scale models are usually limited to small system sizes. In this talk we will present an approach that combines molecular level models and time-resolved device models in a single framework [1,2]. We show how it can explain differnet experimental phenomena in terms of molecular properties, and consider how it can be used to design in desirable moleclar properties. We will dicuss the limitations and possible extensions of the approach.

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