期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 12, 期 7, 页码 1893-1903出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.0c03805
关键词
-
类别
资金
- National Natural Science Foundation of China [21933002, 11974216, 11904210, 21871199]
- Shandong Provincial Natural Science Foundation [ZR2019MA056]
- Taishan Scholar Project of Shandong Province - China Postdoctoral Science Foundation [2018M642689]
This study aims to provide theoretical guidance and experimental verification for highly efficient NIR-TADF molecular design. Through theoretical design and study of 44 acceptors, as well as experimental confirmation of the high fluorescence efficiency NIR-TADF molecule DA-3.
Near-infrared (NIR) thermally activated delayed fluorescence (TADF) materials have shown great application potential in organic light-emitting diodes, photovoltaics, sensors, and biomedicine. However, their fluorescence efficiency (Phi(F)) is still highly inferior to those of conventional NIR fluorescent dyes, seriously hindering their applications. This study aims to provide theoretical guidance and experimental verification for highly efficient NIR-TADF molecular design. First, the light-emitting mechanism of two deep-red TADF molecules is revealed using first-principles calculation and the thermal vibration correlation function (TVCF) method. Then several acceptors are theoretically designed by changing the position of the cyano group or by introducing the phenanthroline into CNBPz, and 44 molecules are designed and studied theoretically. The photophysical properties of DA-3 in toluene and the amorphous state are simulated using a multiscale method combined with the TVCF method. The NIR-TADF property for DA-3 is predicted both in toluene and in the amorphous state. Experimental measurement further confirms that the TADF emission wavelength of DA-3 is 730 nm and Phi(F) is as high as 20%. It is the highest fluorescence efficiency reported for TADF molecules with emission wavelengths larger than 700 nm in toluene. Our work provides an effective molecular design strategy, and a good candidate for highly efficient NIR-TADF emitters is also predicted.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据