Ab Initio Many-Body Perturbation Theory Calculations of the Electronic and Optical Properties of Cyclometalated Ir(III) Complexes

Cyclometalated Ir­(III) compounds are the preferred choice as organic emitters in organic light-emitting diodes. In practice, the presence of the transition metal surrounded by carefully designed ligands allows fine-tuning of the emission frequency as well as good efficiency of the device. To suppor...

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Veröffentlicht in:Journal of chemical theory and computation 2020-02, Vol.16 (2), p.1188-1199
Hauptverfasser: Cazzaniga, Marco, Cargnoni, Fausto, Penconi, Marta, Bossi, Alberto, Ceresoli, Davide
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Sprache:eng
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