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Novel thermally activated delayed fluorescence (TADF) material with diphenylsulfone (DPS) as an electron acceptor and 3,6-dimethoxycarbazole (DMOC) and1,3,6,8-Tetramethyl-9H-carbazole (TMC) as electron donors were investigatedtheoretically for a blue organic light emitting diode (OLED) emitter. Wecalculate the energies of the first singlet (S1) and first triplet (T1)-excitedstates of TADF materials by performing density functional theory (DFT) andtime-dependent DFT (TD-DFT) calculations on the ground state using a dependenceon charge transfer amounts for the optimal Hartree-Fock percentage in theexchange-correlation of TD-DFT. The calculated {\Delta}EST values of TMC-DPS(0.094 eV) was smaller than DMOC-DPS (0.386 eV) because of the large dihedralangles between the donor and accepter moieties. We show that TMC-DPS would havea suitable blue OLED emitter, because it has a large dihedral angle thatcreates a small spatial overlap between the HOMO and the LUMO and,consequently, the small {\Delta}EST and the emission wavelength of 2.82 eV(439.9 nm).

High-efficiency diphenylsulfon derivatives-based organic light-emitting diode exhibiting thermally activated delayed fluorescence