Abstract
A series of heterocyclic Ir(III) complexes used in organic light‐emitting diode (OLED) materials with low‐efficiency roll‐off performance have been studied theoretically. Their electronic structures, spectral properties, and their application value in OLEDs are discussed. The geometries, electronic structures, lowest‐lying singlet absorptions, and triplet emissions of (dmdppr‐dmp)2Ir(dibm), and the theoretically designed models of (dmdppr‐dmp)2Ir(acac), (dmdppr‐dmp)2Ir(tpip), (dmdppr‐Fdmp)2Ir(dibm), (dmdppr‐Fdmp)2Ir(acac), and (dmdppr‐Fdmp)2Ir(tpip) were investigated with density‐functional‐theory‐based approaches, where dibm denotes 2,6‐dimethy‐3,5‐heptanedionato‐κ2‐O,O′, acac denotes acetylacetonate, and tpip denotes tetraphenylimido‐diphosphinate.
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