Molecular vibrations reduce the maximum achievable photovoltage in organic solar cells

Michel Panhans, Sebastian Hutsch, Johannes Benduhn, Karl Sebastian Schellhammer, Vasileios C. Nikolis, Tim Vangerven, Koen Vandewal and Frank Ortmann ()
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Michel Panhans: Technische Universität Dresden
Sebastian Hutsch: Technische Universität Dresden
Johannes Benduhn: Technische Universität Dresden
Karl Sebastian Schellhammer: Technische Universität Dresden
Vasileios C. Nikolis: Technische Universität Dresden
Tim Vangerven: Hasselt University
Koen Vandewal: Technische Universität Dresden
Frank Ortmann: Technische Universität Dresden

Nature Communications, 2020, vol. 11, issue 1, 1-10

Abstract: Abstract The low-energy edge of optical absorption spectra is critical for the performance of solar cells, but is not well understood in the case of organic solar cells (OSCs). We study the microscopic origin of exciton bands in molecular blends and investigate their role in OSCs. We simulate the temperature dependence of the excitonic density of states and low-energy absorption features, including low-frequency molecular vibrations and multi-exciton hybridisation. For model donor-acceptor blends featuring charge-transfer excitons, our simulations agree very well with temperature-dependent experimental absorption spectra. We unveil that the quantum effect of zero-point vibrations, mediated by electron-phonon interaction, causes a substantial exciton bandwidth and reduces the open-circuit voltage, which is predicted from electronic and vibronic molecular parameters. This effect is surprisingly strong at room temperature and can substantially limit the OSC’s efficiency. Strategies to reduce these vibration-induced voltage losses are discussed for a larger set of systems and different heterojunction geometries.

Date: 2020
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DOI: 10.1038/s41467-020-15215-x

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