Impact of fluorination on both donor and non-fullerene acceptors in bulk heterojunction organic photovoltaics
Shahidul Alam a, Jafar I. Khan a, Vojtech Nádaždy d e, Tomáš Váry f, Aurelien D. Sokeng b c, Md Moidul Islam b c, Christian Friebe b c, Wejdan Althobaiti a, Wenlan Liu h, Martin Hager b c, Ulrich S. Schubert b c, Carsten Deibel g, Denis Andrienko h, Frédéric Laquai a, Harald Hoppe b c
a King Abdullah University of Science and Technology (KAUST), KAUST Solar Center (KSC), Physical Sciences and Engineering Division (PSE), Material Science and Engineering Program (MSE), Thuwal 23955-6900, Kingdom of Saudi Arabia
b Laboratory of Organic and Macromolecular Chemistry (IOMC), Friedrich Schiller University Jena, Humboldtstr. 10, D-07743 Jena, Germany
c Center for Energy and Environmental Chemistry Jena (CEEC Jena), Friedrich Schiller University Jena, Philosophenweg 7a, D-07743 Jena, Germany
d Institute of Physics, Slovak Academy of Sciences, Dúbravská cesta 9, 845 11 Bratislava, Slovak Republic
e Centre for Advanced Material Application, Slovak Academy of Sciences, Dúbravská cesta 9, 845 11 Bratislava, Slovak Republic
f Faculty of Electrical Engineering and Information Technology, Slovak University of Technology, 812 19 Bratislava, Slovak Republic
g Institut für Physik, Technische Universität Chemnitz, 09126 Chemnitz, Germany
h Max Planck Institute for Polymer Research (MPIP), Ackermannweg 10, D-55128 Mainz, Germany
International Conference on Hybrid and Organic Photovoltaics
Proceedings of International Conference on Hybrid and Organic Photovoltaics (HOPV23)
London, United Kingdom, 2023 June 12th - 14th
Organizers: Tracey Clarke, James Durrant and Trystan Watson
Oral, Shahidul Alam, presentation 103
DOI: https://doi.org/10.29363/nanoge.hopv.2023.103
Publication date: 30th March 2023

Performance improvement of organic solar cells through fluorination (or, in more general terms, halogenation) of the donor and/or non-fullerene acceptor (NFA) is an effective method. The end-group fluorination of the well-known NFA ITIC yields further extension of the absorption spectrum to the near-infrared, which results in an increment of the device’s photocurrent as compared to the non-fluorinated version. Herein, ITIC and two fluorinated variants of ITIC (ITIC-2F* and ITIC-4F) were synthesized and systematically investigated the influence of end-group fluorination physicochemical properties, optical properties, and photovoltaic performance. Density functional calculations also show that fluorination increases the electron affinity of the acceptor and therefore reduces the open circuit voltage. On the other hand, the molecular quadrupole moment increases with the degree of fluorination, which leads to more efficient dissociation and reduced recombination of charge transfer states at the donor-acceptor interface. At the same time, ionization energy deepens, increasing the driving force for CT state formation. Both processes contribute to the improvement of the internal quantum efficiency upon fluorination. All the results shed light on the importance of the energetic landscape and the quadrupole moment of acceptor beyond the underlying donor-acceptor interface.

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