A series of donor–acceptor (D–A) tricoordinated organoboron derivatives (1–10) have been systematically investigated for thermally activated delayed fluorescent (TADF)-based organic light-emitting diode (OLED) materials. The calculated results show that the designed molecules exhibit small singlet-triplet energy gap (ΔE_ST) values. Density functional theory (DFT) analysis indicated that the designed molecules display an efficient separation between donor and acceptor fragments because of a small overlap between donor and acceptor fragments on HOMOs and LUMOs. Furthermore, the delayed fluorescence emission color can be tuned effectively by introduction of different polycyclic aromatic fragments in parent molecule 1. The calculated results show that molecules 2, 3, and 4 possess more significant Stokes shifts and red emission with small ΔE_ST values. Nevertheless, other molecules exhibit green (1, 7, and 8), light green (6 and 10), and blue (5 and 9) emissions. Meanwhile, they are potential ambipolar charge transport materials except that 4 and 10 can serve as electron and hole transport materials only, respectively. Therefore, we proposed a rational way for the design of efficient TADF materials as well as charge transport materials for OLEDs simultaneously.

一系列供体-受体（DA）三配位有机硼衍生物（1个–10）已针对热活化延迟荧光（TADF）基有机发光二极管（OLED）材料进行了系统研究。计算结果表明，所设计的分子具有较小的单重态-三重态能隙（ΔË_ST）值。密度泛函理论（DFT）分析表明，由于HOMO和LUMO上供体和受体片段之间的重叠很小，设计的分子在供体和受体片段之间显示出有效的分离。此外，通过在母体分子中引入不同的多环芳族片段，可以有效地调节延迟的荧光发射颜色。1个。计算结果表明分子2， 3和 4 具有更显着的斯托克斯位移和较小的Δ的红色发射Ë_ST值。尽管如此，其他分子仍显示绿色（1个， 7和 8），浅绿色（6 和 10）和蓝色（5 和 9）排放。同时，它们是潜在的双极性电荷传输材料，除了4 和 10只能分别用作电子和空穴传输材料。因此，我们提出了一种合理的方法来设计高效的TADF材料以及同时用于OLED的电荷传输材料。