Fig. 7: Calculated luminescent properties of 1,4-DITFB crystals. | Nature Communications

Fig. 7: Calculated luminescent properties of 1,4-DITFB crystals.

From: Room-temperature phosphorescence and anomalous piezochromism in molecular crystals enabled by iodine atomic orbital sharing

Fig. 7

a The charge density difference (CDD) of T1→S0 at 1.02 GPa and b 4.25 GPa. The orange font represents the contribution of the iodine atom to the hole. Contributions less than 1.5% are not shown. c The excitation energies associated with the S0→S1 and T1→S0 transitions at 1.02 GPa and 4.25 GPa. d The SOC constants of S1–T1 and T1–S0 of 1,4-DITFB crystals at 1.02 GPa and 4.25 GPa. e Schematic illustration of the pressure-induced RTP in 1,4-DITFB crystals.

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