固态效应对吡啶并[2,3-b]吡嗪-二氢苯并氮杂环类给-受体结构TADF分子发光性质影响的理论研究

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Solid-state Effects onLuminescencePropertiesofTADF Emitters Based on Pyrido[2，3-b]pyrazineDihydrophenazasilines Donor-acceptor Structures： Theoretical Study

（1.11oo3， 2.bteturedtealstityc *Corresponding Author，E-mail：panyuO422@sut.edu.cn

Abstract：Thermally activated delayed fluorescence（TADF）molecules have outstanding potential for applications inorganic light-emitting diodes（OLEDs）．Due to thelack systematic studies on thecorrelation between molecular structure and luminescence properties，TADF molecules are far from meeting the needs practical applications interms variety and number.Inthis paper，three twisted TADFmolecules are studiedand their photophysical propertiesare theoreticallypredicted basedon the thermal vibrational correlation function method combined withmultiscale calculations.Theresults showthatallthe molecules exhibit fast reverse intersystemcrossing（RISC） rates （ ），predicting their TADF luminescence properties.Inaddition，the binding DHPAzSi as the donor unit withdiferentacceptors canchange thedihedralanglebetweenthe groundand excited states，andthe planarity the acceptors is positivelycorrelated withthereorganization energy，a property that hasa strong influenceon the non-radiative process.Furthermore，a decrease in theenergy themolecular chargetransfer stateandan increase inthe were observed in the films.This study notonly provides areliable explanation for theobserved experimental results，but also fers valuable insights that can guide the design future TADF molecules.

KeyWords：solid-stateefects；thermalyactivateddelayedfluorescence（TADF）；theoretical study；multi-scale simulation

CLC number：O482.31 Document code：A

DOI：10.37188/CJL.20240257 CSTR：32170.14.CJL.20240257

李煜恒¹，刘美琪'，侯宝明¹，潘玉钰1*，杨兵²（1.沈阳工业大学石油化工学院，辽宁辽阳1；2.吉林大学化学学院超分子结构与材料国家重点实验室，吉林长春130012）

摘要：热激活延迟荧光（TADF）分子在有机发光二极管（OLED）中具有突出的应用潜力。（剩余29133字）