基于共轭有机硼化合物的多功能发光材料的分子设计

Rational design of multifunctional luminecent materials based on conjugated organoboron derivatives

设计了6种可作有机发光二极管(OLEDs)发光材料和空穴传输材料的π-共轭有机硼化合物。利用密度泛函(DFT)和含时密度泛函理论(TD-DFT)方法研究了它们的前线分子轨道、吸收光谱、荧光光谱以及电荷传输性质。通过前线分子轨道分析发现,所设计化合物的吸收和荧光发射导致的电子跃迁具有明显的分子内电荷转移特性。引入不同的π-共轭桥影响化合物的前线分子轨道能量、能隙、光学和电荷传输性质。同时,预测了所设计化合物的电子和空穴的迁移率。研究结果表明,所设计的π-共轭有机硼化合物有望成为性能良好的有机发光二极管的发光材料和空穴传输材料。

Sixπ-conjugated organoboron molecules have been designed to explore their optical,electronic,and charge transport properties as hole transport and luminescent materials for organic light-emitting diodes(OLEDs).The frontier molecular orbital(FMO)energies,absorption and fluorescent spectra,and charge transport properties have been investigated by applying density functional theory(DFT)and time dependent DFT(TD-DFT)methodology.The FMOs analysis have turned out that the vertical electronic transitions of absorption and emission are characterized as intramolecular charge transfer(ICT).It turned out that the FMO energy levels,band gaps,optical,and charge transport properties are affected by the introduction of differentπ-spacers.Furthermore,we have also predicted the mobility of the designed molecules.Our results reveal that the designed molecules are expected to be promising candidates for luminescent materials and hole transport materials for OLEDs.