Abstract
Excited state properties of a thermally activated delayed fluorescence molecule (4-(10H-phenoxazin-10-yl)phenyl)(dibenzo[b,d]thiophen-2-yl)methanone (DBT-BZ-PXZ) are theoretically studied in liquid (tetrahydrofuran (THF)) and solid phases, respectively. Solvent environment in THF is considered by polarizable continuum model (PCM) and the molecule in solid phase is investigated by a combined quantum mechanics and molecular mechanics (QM/MM) method. Results show that the geometrical changes between ground state (S0) and lowest singlet excited state (S1) are hindered in solid phase by the restricted intramolecular rotation (RIR) and restricted intramolecular vibration (RIV) effects, which brings smaller values of Huang–Rhys (HR) factors and reorganization energies compared to those in liquid phase. Thus, nonradiative energy consumptions are suppressed and enhanced fluorescent efficiency is found in solid phase. The calculated prompt fluorescence efficiency (ΦPrompt) and delayed fluorescence efficiency (ΦTADF...
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