Assessing the nature of the charge-transfer electronic states in organic solar cells

Xian-Kai Chen, Veaceslav Coropceanu () and Jean-Luc Brédas ()
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Xian-Kai Chen: School of Chemistry and Biochemistry and Center for Organic Photonics and Electronics, Georgia Institute of Technology
Veaceslav Coropceanu: School of Chemistry and Biochemistry and Center for Organic Photonics and Electronics, Georgia Institute of Technology
Jean-Luc Brédas: School of Chemistry and Biochemistry and Center for Organic Photonics and Electronics, Georgia Institute of Technology

Nature Communications, 2018, vol. 9, issue 1, 1-10

Abstract: Abstract The charge-transfer electronic states appearing at the donor-acceptor interfaces in organic solar cells mediate exciton dissociation, charge generation, and charge recombination. To date, the characterization of their nature has been carried out on the basis of models that only involve the charge-transfer state and the ground state. Here, we demonstrate that it is essential to go beyond such a two-state model and to consider explicitly as well the electronic and vibrational couplings with the local absorbing state on the donor and/or acceptor. We have thus developed a three-state vibronic model that allows us: to provide a reliable description of the optical absorption features related to the charge-transfer states; to underline the erroneous interpretations stemming from the application of the semi-classical two-state model; and to rationalize how the hybridization between the local-excitation state and charge-transfer state can lead to lower non-radiative voltage losses and higher power conversion efficiencies.

Date: 2018
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DOI: 10.1038/s41467-018-07707-8

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