Üngördü Ayhan
Department of Chemistry, Faculty of Science, Sivas Cumhuriyet University, Sivas, Turkiye.
Turk J Chem. 2025 Apr 15;49(4):394-403. doi: 10.55730/1300-0527.3739. eCollection 2025.
The electronic and optoelectronic properties of 8 C^N^N- and C^C^C-chelated Ir(III) complexes were investigated using density functional theory at the Becke-style 3-parameter Lee-Yang-Par and triple zeta plus polarization level. Based on reorganization energy calculations, complex 7 was identified as a promising ambipolar material, while complexes 1 and 2 had efficient hole transport properties. Complex 8 had low ionization potential and is therefore a strong candidate for hole transport applications. Complex 4 had high electron affinity and therefore has potential as an effective electron acceptor material. Photophysical analysis showed that all complexes had phosphorescent properties, with complexes 5 and 6 showing particularly small singlet-triplet energy gaps, making them ideal for high-performance phosphorescent organic light-emitting diodes (PhOLEDs). The intersystem crossing and reverse intersystem crossing rates indicated that these complexes are more likely to have phosphorescence rather than thermally activated delayed fluorescence. These findings provide valuable insights for the design of efficient OLED materials.
使用密度泛函理论，在Becke型三参数Lee-Yang-Par和三重ζ加极化水平下，研究了8种C^N^N和C^C^C螯合的Ir(III)配合物的电子和光电性质。基于重组能计算，配合物7被确定为一种有前景的双极性材料，而配合物1和2具有有效的空穴传输性质。配合物8具有低电离势，因此是空穴传输应用的有力候选者。配合物4具有高电子亲和力，因此有潜力作为有效的电子受体材料。光物理分析表明，所有配合物都具有磷光性质，配合物5和6的单重态-三重态能隙特别小，使其成为高性能磷光有机发光二极管（PhOLED）的理想选择。系间窜越和反向系间窜越速率表明，这些配合物更有可能产生磷光而不是热激活延迟荧光。这些发现为高效OLED材料的设计提供了有价值的见解。
