Chemistry of Materials · 2020 · 157 citations · 61 references
Natural SciencesChemistryMaterials ScienceElectronic MaterialsOrganic ChemistrySemiconductor MaterialsElectronic Excited StatesLuminescent MaterialsOrganic Electronic MaterialsOrganic SemiconductorsExternal Quantum EfficiencyHeavy Atom EffectOrganic Light-emitting DiodesOrganic PhosphorsPhosphor MaterialsPhosphorescent MaterialsPhosphorsSpin-orbit Coupling Effects
Room-temperature phosphorescence from metal-free purely organic molecules has recently gained much interest. We devised metal-free organic phosphors by incorporating selenium (Se) to promote spin–orbit coupling by its nonmetal heavy atom effect. The Se-based organic phosphors showed bright phosphorescent emission in organic light-emitting diodes (OLEDs) and photo-excited phosphorescence in an amorphous film state. Large orbital angular momentum change (ΔL) during the electron transition process and heavy atom effect of Se render a PL quantum yield of 0.33 ± 0.01 and a high external quantum efficiency (EQE) of 10.7 ± 0.14% in phosphorescent LEDs. This work demonstrates the rational molecular design of metal-free organic phosphorescent emitters with Se as an alternative novel class of materials to the conventional organometallic phosphors for OLEDs.
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Density-functional thermochemistry. III. The role of exact exchange
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