Regulation of heteroatom positioning in multiple resonance thermally activated delayed fluorescence materials: performance optimization for blue/red emission.

ABSTRACT: Strategically incorporating Se into B/N-heteropolycyclic frameworks is key to modulating multiple resonance (MR) systems and developing high-performance TADF materials. Combining density functional theory and spin-component scaled coupled cluster calculations, this study reveals the TADF mechanism regulated by the heavy-atom effect in model molecule BNSSe, and designs two types of high-performance MR-TADF materials based on BNSSe. (1) The blue-emission molecule 1 (469 nm) achieves complementary short-range charge transfer/long-range charge transfer advantages via three para-B-π-N units. Its reverse intersystem crossing rate (k _RISC) reaches 10⁸ s^-1 (three orders of magnitude higher than BNSSe), benefiting from the synergy of a reduced s

SUBMITTER: Yin L 

PROVIDER: S-EPMC12687029 | biostudies-literature | 2026 Feb

REPOSITORIES: biostudies-literature