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Organic light-emitting diodes (OLEDs) have been widely used in various fields such as sensors. In this article, we designed six novel heterocyclic Ir(III) complexes: (CFM) 2 Ir(acac) (named  1  in this paper), (TTIQ) 2 Ir(acac) (named  2 ), (CFM) 2 Ir(tmd) (named  3 ), (TTIQ) 2 Ir(tmd) (named  4 ), (CFM) 2 Ir(pic) (named  5 ) and (TTIQ) 2 Ir(pic) (named  6 ). The six iridium (III) complexes were calculated using Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT). We studied the bands of the lowest-lying absorptions and lowest energy emissions of complexes  1 – 6 . In addition, we also explored their spectral properties, frontier Molecular Orbital theory(FMO) and spin-orbital coupling value(SOC). Where acac is represented as pentane-2, 4-dione; tmd as 2,2,6,6-tetramethylheptane-3,5-dione; pic as pyridine-2-carboxylate; TTIQ as 1-thieno[3,2-b]thiophen-2-ylisoquinoline; CFM as 2-(4-fluorobrobenyl)-4-methylpyridine. A series of heteroleptic cyclometalated Ir (III) complexes, which are used for OLED application, were investigated by DFT and TD-DFT method. The frontier molecular orbital character and charge transfer character shown that they have the advantages of low efficiency roll-off properties, which is a ‘stumbling block’ in the process of OLED solid-lighting’s development. Namely, means the materials will play an important role in the journey development of OLED.

A series of theoretical studies on phosphorescent materials based on deep red/near-infrared iridium complex with low-efficiency roll-off performance