High Yields of Singlet Excitons in Organic Electroluminescence through Two Paths of Cold and Hot Excitons
High Yields of Singlet Excitons in Organic Electroluminescence through Two Paths of Cold and Hot Excitons
复制标题
通过冷热激子两种路径实现有机电致发光中单线态激子的高产率
DOI：
10.1002/adom.201300467
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发表时间：
2014-06-01
影响因子：
9
通讯作者：
Ma, Yuguang
中科院分区：
文献类型：
--
作者：
Pan, Yuyu;Li, Weijun;Ma, Yuguang
含时密度泛函理论（TDDFT）。[ 7 ]它旨在揭示导致辐射单重态激子高产率的几何和电子结构的关键特征，并为新一代有机EL材料的分子设计提供新的见解。密度泛函理论是描述从中到大分子体系基态和激发态性质的最广泛的方法。以TPA-NZP为例，基于基态（S 0）的优化构型（DFT/B3 LYP/6-31+G（d，p）），采用TD-B3 LYP，[ 8 ] TD-ω B 97 XD，[ 9 ]和TD-M06 -2X，[ 10 ]方法计算了其垂直跃迁能
time-dependent density functional theory (TDDFT). [ 7 ] It aims to reveal the key characteristics of geometry and electronic structure that lead to the high yield of radiative singlet excitons, and provides a new insight into the molecular design for a new generation of organic EL materials. DFT is the most widely used method to describe the groundand excited-state properties from medium to large molecular systems. Taking TPA-NZP as an example, based on the optimized confi guration (DFT/B3LYP/6–31+G (d, p)) of the groundstate (S 0 ), the vertical transition energies were calculated using the methods of TD-B3LYP, [ 8 ] TD-ωB97XD, [ 9 ] and TD-M06–2X, [ 10 ]