Calculation of Electronic Spectra For Carbazole Derivatives For Applications in Thermally Activated Delayed Fluorescence

Thermally activated delayed fluorescence (TADF) offers promise for all-organic light-emitting diodes with quantum efficiencies competing with those of transition-metal-based phosphorescent devices. While computational efforts have so far largely focused on gas-phase calculations of singlet and triplet excitation energies, the design of TADF materials requires multiple methodological developments targeting among others a quantitative description of electronic excitation energetics, fully accounting for environmental electrostatics and molecular conformational effects, the accurate assessment of the quantum mechanical interactions that trigger the elementary electronic processes involved in TADF.