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Construction of High-Performance Carbene–Metal–Amide-Like TADF Materials: A Theoretical Study
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2021-11-22 , DOI: 10.1021/acs.jpcc.1c07192
Ping Li 1 , Zijie Wang 1 , Shuang Wang 1 , Cefeng Zhou 1 , Yewen Zhang 1 , Chao Zheng 1 , Runfeng Chen 1
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2021-11-22 , DOI: 10.1021/acs.jpcc.1c07192
Ping Li 1 , Zijie Wang 1 , Shuang Wang 1 , Cefeng Zhou 1 , Yewen Zhang 1 , Chao Zheng 1 , Runfeng Chen 1
Affiliation
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Thermally activated delayed fluorescence (TADF) molecules based on carbene–metal–amides (CMAs) have attracted tremendous attention, but it remains a great challenge for the rational design of such materials due to the lack of reliable molecular construction guidelines. In this work, we perform a computational investigation to design CMA-based TADF materials by elucidating how the location (α, β) and number of nitrogen atoms in carbolines affect the TADF properties. Four promising CMA-based TADF molecules with both small splitting energy and large fluorescence oscillator strength were successfully designed. Moreover, it was found that β-position with one and two N atoms are promising in achieving improved TADF performance in light of their small geometric relaxations, low energy barriers for electron injection, small singlet–triplet splitting energies, facile intersystem crossing, and efficient fluorescence radiative rates. These theoretical understandings could give an in-depth physical insight into the structure–performance relationship of CMA-based luminescent materials, providing important guidance for the exploration of high-performance TADF molecules.
中文翻译:
高性能卡宾-金属-酰胺类 TADF 材料的构建:理论研究
基于卡宾-金属-酰胺(CMA)的热激活延迟荧光(TADF)分子引起了极大的关注,但由于缺乏可靠的分子构建指南,对此类材料的合理设计仍然是一个巨大的挑战。在这项工作中,我们通过阐明咔啉中氮原子的位置(α,β)和数量如何影响 TADF 特性,进行了计算研究,以设计基于 CMA 的 TADF 材料。成功设计了四种具有小分裂能和大荧光振荡器强度的有前途的基于 CMA 的 TADF 分子。此外,发现具有一个和两个 N 原子的 β 位有希望实现改进的 TADF 性能,因为它们的几何弛豫小,电子注入的能垒低,小的单重态-三重态分裂能、容易的系统间交叉和有效的荧光辐射率。这些理论理解可以深入了解基于 CMA 的发光材料的结构-性能关系,为高性能 TADF 分子的探索提供重要指导。
更新日期:2021-12-09
中文翻译:
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高性能卡宾-金属-酰胺类 TADF 材料的构建:理论研究
基于卡宾-金属-酰胺(CMA)的热激活延迟荧光(TADF)分子引起了极大的关注,但由于缺乏可靠的分子构建指南,对此类材料的合理设计仍然是一个巨大的挑战。在这项工作中,我们通过阐明咔啉中氮原子的位置(α,β)和数量如何影响 TADF 特性,进行了计算研究,以设计基于 CMA 的 TADF 材料。成功设计了四种具有小分裂能和大荧光振荡器强度的有前途的基于 CMA 的 TADF 分子。此外,发现具有一个和两个 N 原子的 β 位有希望实现改进的 TADF 性能,因为它们的几何弛豫小,电子注入的能垒低,小的单重态-三重态分裂能、容易的系统间交叉和有效的荧光辐射率。这些理论理解可以深入了解基于 CMA 的发光材料的结构-性能关系,为高性能 TADF 分子的探索提供重要指导。