Modelling intrinsic photostability and radiation hardness of organic semiconductors based on structure descriptors
Pavel Troshin a, Tatyana Khokhlova a, Alexander F. Shestakov a, Dmitry P. Kirukin1 a, Petr M. Kuznetsov a
a Federal Research Center for Problems of Chemical Physics and Medicinal Chemistry of the Russian Academy of Sciences, Chernogolovka, Russian Federation
Proceedings of MATSUS Spring 2026 Conference (MATSUSSpring26)
B1 Future of Organic solar cells: What is next?
Barcelona, Spain, 2026 March 23rd - 27th
Organizers: Vida Engmann, Karen Forberich and Pascal Kaienburg
Invited Speaker, Pavel Troshin, presentation 736
Publication date: 15th December 2025

    In this report, we will discuss the results of our systematic study of a broad panel (>250 structures) of conjugated polymers [1] and small molecules, including fullerene derivatives [2] and non-fullerene acceptors (NFAs), in the context of their stability with respect to light and gamma rays. Important correlations between the materials’ stability, their chemical compositions and molecular structures will be presented. The first prognostic model enabling an accurate prediction of photostability of arbitrary chosen conjugated polymer structures will be introduced, and the guidelines for rational design of new absorber materials for stable and efficient organic photovoltaics will be outlined.

[1] P. M. Kuznetsov, E. A. Komissarova, S. A. Kuklin, T. N. Khokhlova, P. G. Novkina, R. M. Khisamov, I. S. Zhidkov, O. A. Kraevaya, A. F. Shestakov, P. A. Troshin. “Unraveling the relationship between the UV photostability of conjugated polymers and their molecular structures: triplet states matter!”. Adv. Energy Mater., 2025, e01179. DOI: 10.1002/aenm.202501179

[2] I. V. Martynov, A. V. Mumyatov, L. G. Gutsev, L. N. Inasaridze, A. V. Kulikov, P. A. Troshin. The Mechanism of the Photodimerization of [60]Fullerene Derivatives: It is Still a Charge Separation Followed by a Back Transfer!”. Adv. Funct. Mater., 2023, 33, 2301637. DOI: 10.1002/adfm.202301637

 

This work was supported by Russian Science Foundation (project 25-13-00235).

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