Fig. 1: Schematic illustration of TADF molecular design strategy. | Nature Communications

Fig. 1: Schematic illustration of TADF molecular design strategy.

From: High-efficiency and stable short-delayed fluorescence emitters with hybrid long- and short-range charge-transfer excitations

Fig. 1: Schematic illustration of TADF molecular design strategy.The alternative text for this image may have been generated using AI.

a The design principle for TADF emitters with different electronic excitations. b The optimized molecular structure of 1TICz (control molecule), 1BOICz and 2BOICz. c The distributions of the HOMO (blue color) and LUMO (red color) and the calculated energy levels. d, e DFT-calculated values of ΔEST and f as a function of varied θ between donor and acceptor at the B3LYP/6-31 G(d, p) level. The dashed box corresponds to θ of a DFT-optimized structure for three TADF emitters in the ground state. f Effect of the varied θ between donor and acceptor on ΔEST for emitters with conventional acceptor and MR acceptor.

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