Use of Flory-Huggins Parameters concepts for the screening of novel Donor:Acceptor couples
Laura Ciammaruchi a, Luigi Abbondanza a, Riccardo Po a, Fabio Melchiorre a
a Eni - Renewable Energies and Materials Science Research Center
International Conference on Hybrid and Organic Photovoltaics
Proceedings of International Conference on Hybrid and Organic Photovoltaics (HOPV22)
València, Spain, 2022 May 19th - 25th
Organizers: Pablo Docampo, Eva Unger and Elizabeth Gibson
Poster, Laura Ciammaruchi, 223
Publication date: 20th April 2022

The Flory-Huggins parameter χ – a key value governing the phase behavior of organic semiconducting couples – is proportionally related to Surface Free Energy γ through the relationship:  χ1-2 ∝ (γ1- γ2 )2 .

A pool of Non-Fullerene Acceptors (NFAs) has been tested and the χ1-2 parameter (∝(γ1- γ2 )2) has been extrapolated, when two donor materials were employed as donors, namely P3HT and ENI proprietary polymer GB004.

In parallel the simulation program COSMO-SAC – a method for the determination of thermodynamic properties of homogeneous substances like polymers-polymers mixtures - was employed to calculate theoretical χ1-2 values on similar couples.

Trends obtained for the experimentally vs. theoretically extrapolated χ1-2 parameters in P3HT:NFAs and GB004:NFAs are shown.

By using data published in J. Mater. Chem. A, 2019,7, 20369-20382, a comparison and correlation could be also found between our χ1-2 values, and the efficiency/FF values of OPV obtained using similar active blends.

These results pave the way for a faster and more effective methodology for predicting/screening novel D:A couples. As well, they furtherly prove the goodness of the contact angle approach to the extrapolation of fundamental parameters related to the compatibility of novel organic semiconducting couples for PV applications, before going into the fabrication step.


Funded by Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement N. 838179

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