有機分子の励起状態構造を解明する新手法を開発~高機能発光材料の物性予測の高精度化に道~

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2025-05-26 九州大学

九州大学の安達千波矢教授らの研究チームは、有機分子の励起状態エネルギー構造を高精度で解析できる新たな実験手法を開発しました。特に、一重項(S₁)と三重項(T₁)のエネルギー差が極めて小さい「ゼロギャップ」状態における構造の理解を大きく前進させました。熱活性化遅延蛍光(TADF)材料を用い、温度や溶媒中での発光挙動を詳細に解析した結果、この手法は光物理化学の深化やAIによる発光材料予測の高精度化に貢献すると期待されます。

有機分子の励起状態構造を解明する新手法を開発~高機能発光材料の物性予測の高精度化に道~

図 1.OLED に用いられる発光材料と発光メカニズム

<関連情報>

ドナー・アクセプター型TADF分子の励起子状態のエネルギーシフトの温度依存性 Temperature dependency of energy shift of excitonic states in a donor–acceptor type TADF molecule

Youichi Tsuchiya,Keito Mizukoshi,Masaki Saigo,Tomohiro Ryu,Keiko Kusuhara,Kiyoshi Miyata,Ken Onda & Chihaya Adachi
Nature Communications  Published:23 May 2025
DOI:https://doi.org/10.1038/s41467-025-59910-z

Abstract

In recent years, thermally activated delayed fluorescence (TADF) has attracted intense attention owing to its straightforward application to high-efficiency organic light-emitting diodes. Further, to develop high-performance TADF materials, many researchers have designed novel molecules that have a small energy gap between the lowest excited singlet and triplet states (ΔEST), and detailed analysis suggests a significant contribution of higher-lying excited states for spin flipping processes. In this study, we demonstrate a peculiar thermal behaviour of emission decay of a donor–acceptor type TADF molecule, TMCz-BO, which seems like thermal deactivation of delayed fluorescence that can be explained without a negative ΔEST by comprehensive kinetic analysis across various temperatures and solvents. While the activation energy has previously been treated as being temperature-independent, we stress that it should be a dynamic parameter affected by changing the solvent-solute interaction with the environmental temperature, especially in the case of a small energy gap.

1700応用理学一般
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