树枝状大分子
咔唑
接受者
光化学
荧光
光致发光
密度泛函理论
振荡器强度
单重态
材料科学
共发射极
吩恶嗪
化学
电子供体
光电子学
计算化学
高分子化学
吩噻嗪
激发态
原子物理学
光学
有机化学
物理
催化作用
天文
药理学
医学
凝聚态物理
谱线
作者
Eimantas Duda,David H. Hall,Sergey Bagnich,Cameron L. Carpenter-Warren,Rishabh Saxena,Michael H. Wong,David B. Cordes,Alexandra M. Z. Slawin,David Beljonne,Yoann Olivier,Eli Zysman-Colman,Anna Köhler
标识
DOI:10.1021/acs.jpcb.1c05749
摘要
Thermally activated delayed fluorescence (TADF) relies on a small energy gap between the emissive singlet and the nonemissive triplet state, obtained by reducing the wave function overlap between donor and acceptor moieties. Efficient emission, however, requires maintaining a good oscillator strength, which is itself based on sufficient overlap of the wave functions between donor and acceptor moieties. We demonstrate an approach to subtly fine-tune the required wave function overlap by employing donor dendrons of changing functionality. We use a carbazolyl-phthalonitrile based donor-acceptor core (2CzPN) as a reference emitter and progressively localize the hole density through substitution at the 3,6-positions of the carbazole donors (Cz) with further carbazole, (4-tert-butylphenyl)amine (tBuDPA), and phenoxazine (PXZ). Using detailed photoluminescence studies, complemented with density functional theory (DFT) calculations, we show that this approach permits a gradual decrease of the singlet-triplet gap, ΔEST, from 300 to around 10 meV in toluene, yet we also demonstrate why a small ΔEST alone is not enough. While sufficient oscillator strength is maintained with the Cz- and tBuDPA-based donor dendrons, this is not the case for the PXZ-based donor dendron, where the wave function overlap is reduced too strongly. Overall, we find the donor dendron extension approach allows successful fine-tuning of the emitter photoluminescence properties.
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