Understanding of complex spin up-conversion processes in charge-transfer-type organic molecules

Hyung Suk Kim, Sang Hoon Lee, Seunghyup Yoo () and Chihaya Adachi ()
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Hyung Suk Kim: Kyushu University
Sang Hoon Lee: Kyushu University
Seunghyup Yoo: Korea Advanced Institute of Science and Technology (KAIST)
Chihaya Adachi: Kyushu University

Nature Communications, 2024, vol. 15, issue 1, 1-13

Abstract: Abstract Despite significant progress made over the past decade in thermally activated delayed fluorescence (TADF) molecules as a material paradigm for enhancing the performance of organic light-emitting diodes, the underlying spin-flip mechanism in these charge-transfer (CT)-type molecular systems remains an enigma, even since its initial report in 2012. While the initial and final electronic states involved in spin-flip between the lowest singlet and lowest triplet excited states are well understood, the exact dynamic processes and the role of intermediate high-lying triplet (T) states are still not fully comprehended. In this context, we propose a comprehensive model to describe the spin-flip processes applicable for a typical CT-type molecule, revealing the origin of the high-lying T state in a partial molecular framework in CT-type molecules. This work provides experimental and theoretical insights into the understanding of intersystem crossing for CT-type molecules, facilitating more precise control over spin-flip rates and thus advancing toward developing the next-generation platform for purely organic luminescent candidates.

Date: 2024
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DOI: 10.1038/s41467-024-46406-5

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