Construction of high efficiency non-doped deep blue emitters based on phenanthroimidazole: remarkable substitution effects on the excited state properties and device performance.

Aryl-substituted phenanthroimidazoles (APIs) are beneficial due to their facile synthesis, thermal properties, high quantum yields, and exciton efficiencies obtained by a reverse intersystem crossing (RISC) process. However, it is puzzling how to combine high quantum yields, exciton utilizing ratios and color purity with stable blue-emitting compounds via coupling. Here, BPPI and N-BPPI are utilized as model compounds for understanding C2- and N1-substitution effects via constructing dimers in each coupling position. By integrating the information obtained from DFT calculations, photophysical analysis, and OLED performance, valuable guidance was obtained. C2-substituted groups typically offer a large orbital overlap between the LE states with large oscillator strengths, and play an important role in the maximum peak area and quantum yields. N1-substituted groups contribute to enhanced orbital coupling and cause excitons to transform freely between different excited states. Unexpected results from the decreased barriers of the N1-coupled system included the loss of PL efficiency and increased emission spectral width, which are important for efficiency and color purity of deep blue emitters. The substitution effects are consistent with most reported results. Therefore, this work may be useful for the generation of non-doped deep blue electroluminescent API-based materials.