Simulation of Low-Lying Singlet and Triplet Excited States of Multiple-Resonance-Type Thermally Activated Delayed Fluorescence Emitters by Delta Self-Consistent Field (ΔSCF) Method,The Journal of Physical Chemistry A

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Simulation of Low-Lying Singlet and Triplet Excited States of Multiple-Resonance-Type Thermally Activated Delayed Fluorescence Emitters by Delta Self-Consistent Field (ΔSCF) Method
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2021-12-01 , DOI: 10.1021/acs.jpca.1c08900
Wataru Sotoyama ₁

Affiliation

The delta self-consistent field (ΔSCF) method was applied to the simulation of low-lying singlet and triplet excited states of multiple-resonance (MR)-type thermally activated delayed fluorescence (TADF) molecules, which form a promising group for organic light-emitting diode (OLED) emitters. A comparison with the experimental values of 13 emitters from the literature showed that ΔSCF gave fairly accurate S₁ and T₁ excitation energies (mean absolute errors (MAEs) of 0.092 and 0.055 eV, respectively) as well as quite accurate ΔE_ST (S₁–T₁ gap, MAE of 0.041 eV), which could not be calculated with sufficient accuracy by the conventional time-dependent density functional theory (TDDFT). ΔSCF also demonstrated its utility for the analysis of photophysical properties through a simulation of the reverse intersystem crossing (RISC) process of an MR-type emitter.

中文翻译：

用 Delta 自洽场 (ΔSCF) 方法模拟多共振型热激活延迟荧光发射器的低位单线态和三线态激发态

将δ自洽场（ΔSCF）方法应用于模拟多共振（MR）型热激活延迟荧光（TADF）分子的低位单线和三线激发态，形成有机光的有希望的基团- 发光二极管 (OLED) 发射器。与文献中 13 个发射器的实验值的比较表明，ΔSCF 给出了相当准确的 S ₁和 T ₁激发能量（平均绝对误差 (MAE) 分别为 0.092 和 0.055 eV）以及相当准确的 Δ E _ST (S ₁ –T ₁间隙，MAE 为 0.041 eV），而传统的瞬态密度泛函理论 (TDDFT) 无法以足够的精度进行计算。ΔSCF 还通过模拟 MR 型发射器的反向系统间交叉 (RISC) 过程证明了其在分析光物理特性方面的实用性。

更新日期：2021-12-09

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