题目：

Theoretical investigation of the singlet-triplet splittings for carbazole-based thermally activated delayed fluorescence emitters†

作者：

Ke Liang,^a Caijun Zheng,*^bc Kai Wang,^ac Wei Liu,^ac Zhenyu Guo,^a Youyong Li*^a and Xiaohong Zhang*^a

单位：

^a Institute of Functional Nano & Soft Materials (FUNSOM), Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University, Suzhou, Jiangsu, 215123, P. R. China.

^b School of Optoelectronic Information, University of Electronic Science and Technology of China (UESTC) Chengdu, 610054, P. R. China.

^c Nano-organic Photoelectronic Laboratory and Key Laboratory of Photochemical Conversion and Optoelectronic Materials, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190, P. R. China

摘要：

Accurate prediction of singlet�triplet splittings (ΔE_STs) is a key issue for the design of thermally activated delayed fluorescence (TADF) emitters. Due to the evident changes between ground- and excited-state electronic structures, the DESTs of carbazole (Cz)-based TADF emitters can’t be accurately predicted based on the current optimal Hartree�Fock percentage (HF%) (OHF) method. To address this issue, here, we used the adiabatic excitation energy method to accurately predict the ΔE_STs of the TADF emitters with different geometries of ground- and excited-states by calculating the minimum potential energy differences between the ground- and excited-states considering the relaxation effect. With the optimized excited states using the B₃LYP functional, the theoretically calculated values of ΔE_STs based on our method are well consistent with the experimental results for the Cz-based TADF emitters, obviously improved compared with the calculated results based on the OHF method. These results indicate that the adiabatic excitation energy method with the B3LYP functional is a general and accurate way to predict the ΔE_STs of Cz-based TADF emitters.

影响因子：

4.449

分区情况：

二区

链接：

http://pubs.rsc.org/en/content/articlepdf/2016/CP/C6CP04545F