固態(tài)效應(yīng)對(duì)吡啶并[2,3-b]吡嗪-二氫苯并氮雜環(huán)類給-受體結(jié)構(gòu)TADF分子發(fā)光性質(zhì)影響的理論研究

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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，劉美琪'，侯寶明1，潘玉鈺1*，楊兵2（1.沈陽工業(yè)大學(xué)石油化工學(xué)院，遼寧遼陽1；2.吉林大學(xué)化學(xué)學(xué)院超分子結(jié)構(gòu)與材料國(guó)家重點(diǎn)實(shí)驗(yàn)室，吉林長(zhǎng)春130012）

摘要：熱激活延遲熒光（TADF）分子在有機(jī)發(fā)光二極管（OLED）中具有突出的應(yīng)用潛力。（剩余29133字）