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- W4297042637 abstract "Two questions including the judgement of thermally activated delayed fluorescence (TADF) property and high stability are crucial for designing TADF emitters. In this work, based on the experimental TADF emitters, we investigated the essential reason of improving the stability of TADF device by introducing tert-butyl and phenyl into the peripheral position of carbazole, and suggested to judge the TADF property via the concrete HOMO-LUMO overlap calculation. To design highly stable TADF emitters, several pairs of positional isomers combining tert-Butyl-substituted carbazole as donor with different acceptors are designed by connecting the donor and acceptor groups through the orth-, meta- and para-position. Via the HOMO-LUMO overlap calculation, the potential TADF emitters have been point out. Our results find that the HOMO-LUMO overlap values are dependent on the linkage styles and acceptor species. For example, the designed molecules m-Cz-BF/BF-Cz/NOBF2-DTCz/CPS, o-CNImPy-Cz/PQM-Cz, and m-, p-Cz-NAI have the potential to perform better TADF performance than other isomers. These results indicate that the HOMO-LUMO overlap could be used to identify synthetic motifs for promising TADF candidates among structural isomers." @default.
- W4297042637 created "2022-09-26" @default.
- W4297042637 creator A5006454946 @default.
- W4297042637 creator A5031276854 @default.
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- W4297042637 date "2023-01-01" @default.
- W4297042637 modified "2023-10-14" @default.
- W4297042637 title "Design of highly stable thermally activated delayed fluorescence emitters via the overlap degree of HOMO-LUMO distributions" @default.
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- W4297042637 doi "https://doi.org/10.1016/j.molstruc.2022.134213" @default.
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