Achieving narrowband emissions with tunable colors for multiple resonance-thermally activated delayed fluorescence materials: effect of boron/nitrogen number and position.

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The boron/nitrogen (B/N)-based multiple resonance-thermally activated delayed fluorescence (MR-TADF) materials with tunable colors have attracted widespread attention owing to their great potential in next-generation display, white lighting, and imaging applications. Numerous MR-TADF emitters with different B/N number and position have been reported to realize full-color narrowband emissions. To gain a better understanding of the effect of B/N number and position on the photo-electronic properties, geometric and electronic properties, Huang-Rhys factors and reorganization energies, charger transfer and absorption/emission properties were analyzed in detail to determine the structure-property relationship for the investigated molecules. The calculated results show that the molecules with para-atoms having the same electronic characteristics (para-B-π-B/para-N-π-N) exhibited smaller structural relaxations upon excitation, and the molecules with increased B/N atoms showed more obvious short-range charge transfer (SRCT) properties. Besides, the para-B-π-N and para-B-π-B/para-N-π-N substructures could reduce and enhance the donor and acceptor strengths, respectively, leading to tunable HOMO-LUMO gaps and emission colors. Such theoretical insights well rationalize the experimental results, revealing that the small reorganization energy and dominant SRCT property should be two key factors in realizing narrowband emissions of MR-TADF materials. These findings and understandings could give an in-depth insight into the structure-property relationship, providing molecular design strategies for the exploration of narrowband MR-TADF materials with tunable emission colors.