Reorganization energy: the key to highly efficient organic materials for next generation OLEDs and organic Li-ion batteries? Illia Serdiuk 1 , Michał Monka 1 , Vladyslav Ievtukhov, 1,2 , Kyunam Lee 3 , Estera Hoffman 1 , Karol Kozakiewicz 1,2 , Daria Grzywacz 1,2 , Małgorzata Rybczyńska 2 , Beata Liberek 2 , Ji Eon Kwon 3 , Soo Young Park 3 , Piotr Bojarski 1 1 Faculty of Mathematics, Physics and Informatics, University of Gdansk, Wita Stwosza 57, 80- 308 Gdansk, Poland, 2 Faculty of Chemistry, University of Gdansk, Wita Stwosza 63, 80-308 Gdansk, Poland, 3 Laboratory of Supramolecular Optoelectronic Materials (LSOM), Department of Materials Science and Engineering, Seoul National University, 1 Gwanak-ro, Gwanak-gu, Seoul 08826, Republic of Korea Organic materials are unique in their flexibility and high degree of freedom. This serves both as advantage and disadvantage for their potential applications. Besides numerous efforts to replace inorganic materials with organic ones, we generally face the main problem of lower efficiency and stability. In this presentation, a few examples of novel organic materials for OLEDs and Li-ion batteries will be discussed and compared. Specific attention will be focused on the reorganization energy. We find that minimization of reorganization energy is beneficial for better performance, faster response, and higher stability of materials and devices. It seems that reorganization energy is an extremely important factor which should be taken into account for molecular design strategies of functional organic materials. The research is financed by the National Centre for Research and Development of Poland (NCBR) within the LIDER XI grant LIDER/47/0190/L-11/19/NCBR/2020 and National Science Centre, Poland within the Sonata 16 project No. UMO-2020/39/D/ST5/03094. Quantum chemical calculations were performed on the computers of the Wroclaw Centre for Networking and Supercomputing (WCSS), Poland. References 1. I. E. Serdiuk, M. Mońka, K. Kozakiewicz, B. Liberek, P. Bojarski, S. Y. Park. Vibrationally Assisted Direct Intersystem Crossing between the Same Charge-Transfer States for Thermally Activated Delayed Fluorescence: Analysis by Marcus– Hush Theory Including Reorganization Energy. J. Phys. Chem. B 2021, 125, 10, 2696. 2. C. H. Ryoo, J. Han, J.-H. Yang, K. Yang, I. Cho, S. Jung, S. Kim, H. Jeong, C. Lee, J. E. Kwon, I. E. Serdiuk, S. Y. Park. Systematic Substituent Control in Blue Thermally-Activated Delayed Fluorescence (TADF) Emitters: Unraveling the Role of Direct Intersystem Crossing between the Same Charge-Transfer States. Adv. Opt. Mater. 2022, 2201622. 3. K. Lee, I. E. Serdiuk, G. Kwon, D. J. Min, K. Kang, S. Y. Park, J. E. Kwon. Phenoxazine as a high-voltage p-type redox center for organic battery cathode materials: small structural reorganization for faster charging and narrow operating voltage. Energy and Environmental Sciences 2020, 13, 4142-4156.
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