Dawei Yu, Xiaojuan Zhang, Zhiming Wang, Bing Yang, Yuguang Ma, Yuyu Pan
School of Petrochemical Engineering, Shenyang University of Technology 30 Guanghua Street Liaoyang 111003 P. R. China
State Key Laboratory of Luminescent Materials and Devices, Institute of Polymer Optoelectronic Materials and Devices, South China University of Technology Guangzhou 510640 P. R. China.
RSC Adv. 2018 Aug 6;8(49):27979-27987. doi: 10.1039/c8ra04264k. eCollection 2018 Aug 2.
The utilization of excitons is key to the effectiveness of organic electroluminescent materials. Recently, HLCT state materials were shown to use triplet excitons to achieve ultra-high electroluminescence efficiency. The large energy gap between triplet states (Δ ) is key for these materials. In the current computational work, we used the anthracene structure with its large Δ as a template, and to this skeleton we connected various substituents at different sites to explore the effects of these substituents on the excited states of the full molecule. We focused on the change of the Δ . Based on our analysis, we concluded the strongly electron-withdrawing substituents and those groups containing oxygen atoms to have the greater influence on the excited state, and to yield anthracene derivatives no longer having the large triplet energy difference characteristic of the unsubstituted anthracene molecule.
激子的利用是有机电致发光材料有效性的关键。最近，研究表明热活化延迟荧光（HLCT）态材料利用三线态激子实现超高的电致发光效率。三线态之间的大能量间隙（Δ ）是这些材料的关键。在当前的计算工作中，我们以具有大Δ 的蒽结构为模板，并在该骨架的不同位点连接各种取代基，以探索这些取代基对整个分子激发态的影响。我们重点关注Δ 的变化。基于我们的分析，我们得出结论，强吸电子取代基和那些含氧原子的基团对激发态有更大的影响，并产生不再具有未取代蒽分子大三线态能量差特征的蒽衍生物。
