Tuning the Electronic and Optical Properties of Phenoxaborin Based Thermally Activated Delayed Fluorescent Materials: A DFT Study

The electronic and optoelectronic properties of molecules constituted by benzene as linker, phenoxaborin as acceptor coupled with different types of donor moieties are investigated using the density functional theoretical method. The energy gap between the first excited singlet and triplet states (ΔE ST ) of the designed molecules ( 1–9 ) is found to be less than 0.5 eV suggesting them as ideal candidates for thermally activated delayed fluorescence (TADF) emitters. The analysis of frontier molecular orbitals of the molecules revealed a minimum spatial overlap between highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) in favor of the small values of ΔE ST . Among the molecules studied, the one in which dihydrophenazine acts as the donor has the lowest value of ΔE ST . All designed molecules are good electron transporters. The non-linear optical properties of the molecules are also examined.