Nie Zhaomin, Mai Zhirui, Peng Yiming, Chen Kaiping, Zhang Yiyun, Zheng Wenxu
College of Materials and Energy, South China Agricultural University, Guangzhou 510642, China.
Phys Chem Chem Phys. 2016 Dec 7;18(48):33009-33020. doi: 10.1039/c6cp06230j.
A series of nonplanar tri-s-triazine-based molecules were designed, and their optical, electronic, and charge transport properties as ambipolar host materials for blue electrophosphorescence emitters were explored by density functional theory. The influence of the linkage between tri-s-triazine and carbazole, diphenylamine and triphenylamine, as well as the influence of a series of electron-donating and electron-withdrawing substituents on triplet energy, energy level matching and charge transport of the designed molecules was discussed in detail. Our results reveal that the molecules under investigation can serve as host materials for blue electrophosphorescence emitters. We also predicted the mobility of designed molecules with better performance in the P1[combining macron] space group. Based on the investigated results, we proposed a rational way for the design of host materials for OLEDs, and also expanded the application field of tri-s-triazine.
设计了一系列基于非平面三嗪的分子，并通过密度泛函理论研究了它们作为蓝色电磷光发射体双极性主体材料的光学、电子和电荷传输性质。详细讨论了三嗪与咔唑、二苯胺和三苯胺之间的连接影响，以及一系列供电子和吸电子取代基对所设计分子的三重态能量、能级匹配和电荷传输的影响。我们的结果表明，所研究的分子可作为蓝色电磷光发射体的主体材料。我们还预测了在P1[结合宏]空间群中具有更好性能的所设计分子的迁移率。基于研究结果，我们提出了一种合理的OLED主体材料设计方法，同时也拓展了三嗪的应用领域。
