Proceedings of International Conference on Hybrid and Organic Photovoltaics (HOPV23)
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.