Thermally activated delayed fluorescence processes for Cu(i) complexes in solid-state: a computational study using quantitative prediction.

Here, a clear trend is found and those with a larger E g and a larger Δ E (S 1 –T 1 ) are observed. 3.3 Phosphorescence and fluorescence For excited T 1 states, if their phosphorescence and non-radiative decay are slow and the energy gap Δ E (S 1 –T 1 ) is small enough, then after vibration thermalisation, a reverse of ISC back to the S 1 can occur followed by delayed fluorescence; therefore, a detailed study of the T 1 states is very important.

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The S H/L overlap gradually decreases, 0.1241 > 0.1189 > 0.1119 for Cu(pop)(pz 2 BH 2 ), Cu(pop)(pz 4 B), and Cu(pop)(pz 2 Bph 2 ), respectively, and the corresponding Δ E (S 1 –T 1 ) values also have a decreasing trend with 1129 > 1048 > 887 cm −1 .

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