Abstract
Three thermally activated delayed fluorescence (TADF) emitters integrating N-phenylphthalimide acceptor with different electron-donating units via an ortho-phenyl linker were theoretically designed and investigated. Results indicate the folded structure leads to a spatially well-separated HOMO and LUMO. Singlet-triplet energy gaps (ΔEST) are facilely tuned to ~ 0.020 eV for AI-Dps, AI-Pxz and AI-Dmac. The slightly hybridized charge transfer and local-excitation character induced by n → π* transition in T1 lead to a remarkably large <S1|HSOC|T1>. Simultaneously maintaining high radiative rate, AI-Pxz and AI-Dmac are expected to be potential efficient TADF emitters.
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