Molecular Design of Triazole Based Thermally Activated Delayed Fluorescence Hosts for Blue Electrophosphorescence.We designed novel thermally activated delayed fluorescence (TADF) host molecules for blue electrophosphorescence by combining electron donor acridine derivatives and the electron acceptor 3,4,5-triphenyl-1,2,4-triazole (TPT) unit into a single molecule based on density functional theory (DFT).  We obtain the energies of the first singlet (S1) and first triplet (T1) excited states of TADF materials by performing DFT and time-dependent DFT (TD-DFT) calculations on the ground state using dependence on charge transfer amounts for the optimal Hartree-Fock percentage in the exchange-correlation of TD-DFT. 
DFT
We obtain the energies of the first singlet (S1) and first triplet (T1) excited states of TADF materials by performing DFT and time-dependent DFT (TD-DFT) calculations on the ground state using dependence on charge transfer amounts for the optimal Hartree-Fock percentage in the exchange-correlation of TD-DFT. 
TD-DFT