Solid-state Effects on Luminescence Properties of TADF Emitters Based on Pyrido[2,3-b]pyrazine-Dihydrophenazasilines Donor-acceptor Structures:Theoretical Study

作     者：LI Yuheng LIU Meiqi HOU Baoming PAN Yuyu YANG Bing 李煜恒;刘美琪;侯宝明;潘玉钰;杨兵

作者机构：School of Petrochemical EngineeringShenyang University of TechnologyLiaoyang 111003China State Key Laboratory of Supramolecular Structure and MaterialsCollege of ChemistryJilin UniversityChangchun 130012China 

基　　金：国家自然科学基金(51603127) 辽宁省教育厅面上项目(JYTMS20231248) 

出 版 物：《发光学报》 (Chinese Journal of Luminescence)

年 卷 期：2025年第46卷第2期

页      码：354-365页

摘      要：Thermally activated delayed fluorescence(TADF)molecules have outstanding potential for applications in organic light-emitting diodes(OLEDs).Due to the lack of systematic studies on the correlation between molecular structure and luminescence properties,TADF molecules are far from meeting the needs of practical applications in terms of variety and *** this paper,three twisted TADF molecules are studied and their photophysical properties are theoretically predicted based on the thermal vibrational correlation function method combined with multiscale *** results show that all the molecules exhibit fast reverse intersystem crossing(RISC)rates(kRISC),predicting their TADF luminescence *** addition,the binding of DHPAzSi as the donor unit with different acceptors can change the dihedral angle between the ground and excited states,and the planarity of the acceptors is positively correlated with the reorganization energy,a property that has a strong influence on the non-radiative ***,a decrease in the energy of the molecular charge transfer state and an increase in the kRISC were observed in the *** study not only provides a reliable explanation for the observed experimental results,but also offers valuable insights that can guide the design of future TADF molecules.

主 题 词：solid-state effects thermally activated delayed fluorescence(TADF) theoretical study multi-scale simulation 

学科分类：0809[工学-计算机类] 07[理学] 070205[070205] 08[工学] 0805[工学-能源动力学] 080502[080502] 0702[理学-物理学类] 

核心收录：

D　O　I：10.37188/CJL.20240257

馆 藏 号：203157518...