To find a series of suitable materials for phosphorescent organic light-emitting diodes (OLEDs), in this paper, we design six phosphorescent Ir(III) complexes that have low-efficiency roll-off properties. Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) were used to study the properties of (1-methyl-3-phenyl-2H-1λ^4,3λ^4-benzodiazole [dfbmb])₂Ir(acetylacetonate [acac]), (dfbmb)₂Ir(picolinate [pic]), (dfbmb)₂Ir((Z)-5-tert-butyl-N'-(trifluoroethanimidoyl)pyridine-2-carboximidamide [tptz]), (1-(4-fluorophenyl)-3-methyl-2H-1λ^4,3λ^4-benzodiazole [F-dfbmb])₂Ir(acac), (F-dfbmb)₂Ir(pic), and (F-dfbmb)₂Ir(tptz). Here, the main ligands are dfbmb and F-dfbmb, while the auxiliary ligands are acac, pic, and tptz. The advantages of these complexes were analyzed in terms of electronic structure, frontier molecular orbital (FMO) properties, spectral properties, electron affinities, ionization potentials, and OLED display effect. We hope that our research will contribute to the development of the OLED industry.

为了寻找一系列适合磷光有机发光二极管（OLED）的材料，在本文中，我们设计了六种具有低效率滚降特性的磷光Ir(III)配合物。采用密度泛函理论 (DFT) 和时间相关密度泛函理论 (TD-DFT) 研究 (1-甲基-3-苯基-2H-1λ^4,3λ^4-苯并二唑 [dfbmb]) 2 的_性质Ir(乙酰丙酮酸 [acac]), (dfbmb) ₂ Ir(吡啶甲酸 [pic]), (dfbmb) ₂ Ir((Z)-5-叔丁基-N'-(三氟乙亚胺酰基)吡啶-2-甲脒酰胺 [tptz] ), (1-(4-氟苯基)-3-甲基-2H-1λ^4,3λ^4-苯并二唑 [F-dfbmb]) ₂ Ir(acac), (F-dfbmb) ₂ Ir(pic), 和(F-dfbmb) ₂ Ir(tptz)。这里，主要配体是dfbmb和F-dfbmb，辅助配体是acac、pic和tptz。从电子结构、前沿分子轨道（FMO）性质、光谱性质、电子亲和势、电离势和OLED显示效果等方面分析了这些配合物的优点。我们希望我们的研究能够为OLED产业的发展做出贡献。