Akademik Veri Yönetim Sistemi
Journal of Organometallic Chemistry, cilt.1021, 2024 (SCI-Expanded)
Organic light-emitting diode (OLED) structures have been extensively investigated because of their potential applications in various fields. It is known that organic or metal-mediated organic compounds are used in the layers of OLEDs. Within OLED materials, iridium(III) compounds have attract much attention owing to their many advantages. Therefore, we predicted the OLED behaviors of twenty-five phosphorescent iridium(III) complexes using theoretical chemical methods. All theoretical calculations were performed with the B3LYP hybrid functional using Gaussian 16 and Amsterdam Modeling Suite 2023 programs. While the 6–31G(d) basis set for non-metal atoms and LANL2DZ basis set for iridium metal was preferred in the computations carried out by using Gaussian program, whereas in the calculations performed with the Amsterdam Modelling Suite program, the TZP basis set was used for all atoms. From the theoretically obtained results, it is seen that Ir6, Ir7, Ir22-Ir25 complexes can be proposed as good candidate for hole injection layer materials in OLED based on indium tin oxide as an anode. Within complexes investigated, it has been determined that Ir16 and Ir17 complexes are the most suitable candidates for electron transport layer materials, whereas Ir16 complex can be used as both a hole transfer layer and ambipolar materials. Furthermore, it has been predicted that Ir4, Ir7, Ir8, and Ir23 complexes could be preferred as hole blocking layer compounds. From the detailed analysis of the singlet-triplet transitions of the complexes studied, it could be said that all iridium(III) complexes investigated could be used as highly efficient phosphorescent OLED molecules.