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Here, eight phosphorescent heteroleptic cyclometalated Ir (III) complexes were theoretically designed to identify some suitable organic light‐emitting diode materials. (F2‐PYBPY)2Ir (acac) (marked 1), (F2‐PYBPY)2Ir (tpip) (marked 2), (PYBPY)2Ir (acac) (marked 3), (PYBPY)2Ir (tpip) (marked 4), (F2‐PYPY)2Ir (acac) (marked 5), (F2‐PYPY)2Ir (tpip) (marked 6), (PYPY)2Ir (acac) (marked 7), and (PYPY)2Ir (tpip) (marked 8) were studied via density functional theory (DFT) and time‐dependent density functional theory (TD‐DFT) methods. Here, acac denotes acetylacetonate, tpip denotes tetraphenylimido‐diphosphinate, F2‐PYBPY denotes 3‐(4‐tert‐butylpyridin‐2‐yl)‐2,6‐difluoropyridine, PYBPY denotes 4‐tert‐butyl‐2‐(pyridin‐3‐yl) pyridine, F2‐PYPY denotes 2,6‐difluoro‐3‐(pyridin‐2‐yl) pyridine, and PYPY denotes 2‐(pyridin‐3‐yl) pyridine. Further, we discuss the value of these materials from the electronic structure, spectral properties, ionization potentials, electron affinities, and application prospects of the complexes. We hope that these light‐emitting materials contribute to the organic light‐emitting diode sector. This theoretical study included the energy transfer mechanism of the complexes with acac and tpip substituents as auxiliary ligands: We analyzed the possibilities and inevitability of the results in the experiments as well as evaluated the underlying mechanism for these materials' low‐efficiency roll‐off. [ABSTRACT FROM AUTHOR]

Here six phosphorescent heteroleptic cyclometalated Ir (III) complexes were theoretically designed to identify some suitable OLED materials. (fppzb)2Ir(acac), (fppzb)2Ir(tpip), (dfbdp)2Ir(fppzb), (F-fppzb)2Ir(acac), (F-fppzb)2Ir(tpip), and (dfbdp)2Ir(F-fppzb) were studied via density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods. Here, acac denotes acetylacetonate, tpip denotes tetraphenylimido-diphosphinate, fppzb denotes 4-tert-butyl-2-(5-(trifluoromethyl)-4H-pyrazol-3-yl) pyridine and F-fppzb denotes 4-tert-butyl-2-(5-fluoro-4H-pyrazol-3-yl) pyridine. Further, we discuss the value of these materials from the electronic structure, spectral properties, ionisation potentials, electron affinities, and application prospects of the complexes. We hope that these light-emitting materials contribute to the OLED sector. This theoretical study included the energy transfer mechanism of the complexes with acac and tpip substituents as auxiliary ligands: We analyzed the possibilities and inevitability of the results in the experiments as well as evaluated the underlying mechanism for these materials' low-efficiency roll-off. [ABSTRACT FROM AUTHOR]

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. [ABSTRACT FROM AUTHOR]

A series of blue phosphorescent heteroleptic cyclometalated Ir(III) complexes with mesitylphenyl-imidazole ligands for organic light-emitting devices have been theoretically studied. We want to find their electronic structures, spectroscopic properties, and application value for organic light-emitting devices. (fppz)2Ir(acac), (fppz)2Ir(tpip), (dfbdp)2Ir(fppz), (F-fppz)2Ir(acac), (F-fppz)2Ir(tpip), and (dfbdp)2Ir(F-fppz) are investigated with DFT and TD-DFT approaches, where, for (fppz)2Ir(acac), (fppz denotes 2-(5-(trifluoromethyl)-4H-pyrazol-3-yl)pyridine, and acac denotes acetylacetonate); for (fppz)2Ir(tpip), tpip denotes tetraphenylimido-diphosphinate; and, for (F-fppz)2Ir(acac) and (F-fppz)2Ir(tpip), F-fppz denotes 2-(5-fluoro-4H-pyrazol-3-yl)pyridine. [ABSTRACT FROM AUTHOR]

A series of blue phosphorescent heteroleptic cyclometalated Ir (III) complexes with mesitylphenyl‐imidazole ligands for organic light‐emitting devices are investigated theoretically to explore their electronic structures, spectroscopic properties, and application value for organic light‐emitting devices. FCNIr, (FCN)2Ir(tpip), (FCN)2Ir(acac), (CN)2Ir(tpip), (CN)2Ir(acac), and CNIr are investigated with density functional theory approaches, where, for (FCN)2Ir(acac), FCN denotes 2,4‐difluorobiphenyl3‐carbonitrile and acac denotes acetylacetonate; for (FCN)2Ir(tpip), tpip denotes tetraphenylimido‐diphosphonate); and for (CN)2Ir(acac) and (CN)2Ir(tpip), CN denotes biphenyl‐3‐carbonitrile. [ABSTRACT FROM AUTHOR]