Computational Selection of Thermally Activated Delayed Fluorescence (TADF) Molecules with Promising Electrically Pumped Lasing Property,ACS Materials Letters

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Computational Selection of Thermally Activated Delayed Fluorescence (TADF) Molecules with Promising Electrically Pumped Lasing Property
ACS Materials Letters ( IF 9.6 ) Pub Date : 2022-02-09 , DOI: 10.1021/acsmaterialslett.1c00794
Shiyun Lin ₁ , Qi Ou _{1,

2} , Zhigang Shuai ₁

Affiliation

Thermally activated delayed fluorescence (TADF) materials are competitive candidates toward electrically pumped organic lasing, because of its ability to suppress triplet accumulations by reverse intersystem crossing (RISC), especially, the multiresonance TADF (MR-TADF) compounds featuring narrow-band emission and high photoluminescence quantum yields. The goal of this work is to theoretically screen out promising electrically pumped organic laser compounds over both MR-TADF and conventional TADF molecules. We calculate the photophysical parameters over 21 organic TADF molecules to determine if the electrically pumped lasing criteria can be met, i.e., no substantial absorption/annihilation processes caused by excitons and polarons near the S₁ emission wavelength. The selection criteria include large oscillator strength of S₁, large net emission cross-section, long S₁ lifetime, and large reverse intersystem crossing rate. We are able to conclude that DABNA-2, m-Cz-BNCz, ADBNA-Me-Mes, and ADBNA-Me-Tips MR-TADF molecules are prospective candidates for electrically pumped lasing based on our theoretical protocol, and we believe this work would immediately benefit this field with better and more efficient molecular design of TADF gain materials.

中文翻译：

具有良好电泵浦激光特性的热激活延迟荧光 (TADF) 分子的计算选择

热激活延迟荧光 (TADF) 材料是电泵有机激光的竞争候选材料，因为它能够通过反向系统间交叉 (RISC) 抑制三重态积累，特别是具有窄带发射和高光致发光量子产率。这项工作的目标是从理论上筛选出有希望的电泵浦有机激光化合物，而不是 MR-TADF 和传统的 TADF 分子。我们计算了 21 个有机 TADF 分子的光物理参数，以确定是否可以满足电泵浦激光标准，即在 S _{1附近没有激子和极化子引起的实质性吸收/湮没过程}发射波长。选择标准包括大的 S ₁ 振子强度、大的净发射截面、长的 S ₁ 寿命和大的反向系间穿越率。我们能够得出结论，根据我们的理论方案，DABNA-2、m-Cz-BNCz、ADBNA-Me-Mes 和 ADBNA-Me-Tips MR-TADF 分子是电泵激激光的潜在候选者，我们相信这项工作TADF 增益材料的更好和更有效的分子设计将立即使该领域受益。

更新日期：2022-02-09

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