Boron-containing thermally activated delayed blue fluorescence materials via donor tuning: A theoretical study

Based on the boron-containing thermally activated delayed fluorescence (TADF) compound p-AC (AC: Acridine) 5,9-dioxa-13b-boranaphtho [3,2,1-de] anthracene (a), a series of new TADF molecules b1-b4 were designed via adding two nitrogen atoms at the AC donor part. Density functional theory and time-dependent density functional theory calculations were performed on the frontier orbital energy levels, emission spectra, singlet-triplet states energy gaps (ΔEST), reverse intersystem crossing (RISC) rate constant (kRISC) for compounds a and b1-b4. Our calculation results show that the maximum emission wavelengths of b1-b4 are significantly blue-shifted by 47-125 nm compared with that of a. Molecules b1 and b3 exhibit dark-blue emission, while molecules b2 and b4 display light-blue emission, indicating that these four derivatives could be potential organic light-emitting diode (OLED) candidates with blue-light emitting. Moreover, we found the RISC processes in a, b2, and b4 can occur not only from T1 state to S1 state, but also from T2 state to S1 state significantly, while the RISC processes in b1 and b3 mainly take place via the T2→S1 hot exciton way. Importantly, the T1→S1 kRISC values of b2 and b4 are predicted to be two to three times of that of a, indicating enhanced TADF property. Our results not only provide two promising boron-based TADF candidates (b2 and b4), but also offer useful theoretical basis for the design of blue OLED materials.