Kwon Dong Yuel, Lee Geon Hyeong, Kim Young Sik
J Nanosci Nanotechnol. 2015 Oct;15(10):7828-31. doi: 10.1166/jnn.2015.11192.
Novel thermally activated delayed fluorescence (TADF) materials (ACR-OXD, 2ACR-OXD) with 9,10-dihydro-9,9-dimethylacridine (ACR) as an electron donor and oxadiazole derivative (OXD) as an electron acceptor were designed and theoretically investigated for blue OLED emitter. Using DFT and TDDFT calculations, we gained the electron distribution of HOMO and LUMO and the energy of the lowest singlet (S1) and the lowest triplet (T1) excited states. In comparison with the previously reported a xanthen derivative (ACR-XTN), ACR-OXD exhibits a promising blue TADF emitter because of destabilizing the LUMO of ACR-OXD by the change of the electron accepting group and maintaining the steric hindrance between donor and acceptor moieties which lead to efficient TADF due to the small energy gap between the lowest excited singlet (S1) state and the lowest excited triplet (T1) state.
设计并从理论上研究了以9,10-二氢-9,9-二甲基吖啶（ACR）为电子供体、恶二唑衍生物（OXD）为电子受体的新型热激活延迟荧光（TADF）材料（ACR-OXD、2ACR-OXD）作为蓝色有机发光二极管（OLED）发光体。通过密度泛函理论（DFT）和含时密度泛函理论（TDDFT）计算，我们得到了最高占据分子轨道（HOMO）和最低未占据分子轨道（LUMO）的电子分布以及最低单重态（S1）和最低三重态（T1）激发态的能量。与之前报道的一种呫吨衍生物（ACR-XTN）相比，ACR-OXD有望成为一种蓝色TADF发光体，这是因为通过改变电子接受基团使ACR-OXD的LUMO不稳定，并保持供体和受体部分之间的空间位阻，由于最低激发单重态（S1）和最低激发三重态（T1）之间的能隙较小，从而导致有效的TADF。
