期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 13, 期 42, 页码 9910-9918出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.2c02735
关键词
-
类别
资金
- National Natural Science Foundation of China [61875090, 21772095, 91833306]
- Key giant project of Jiangsu Educational Committee [19KJA180005]
- fifth 333 project of Jiangsu Province of China [BRA2019080]
- 1311 Talents Program of Nanjing University of Posts and Tele-communications
- Natural Science Foundation of Jiangsu Higher Education Institutions [22KJB150030, 20KJB140012]
- Scientific Starting Fund from Nanjing University of Posts and Telecommunications (NUPTSF) [NY219160]
- Nature Science Foundation of Nanjing University of Posts and Telecommunications [NY221092]
This study utilizes machine learning models to predict the ISC and RISC rates of TADF molecules, proposes novel descriptors for prediction, and identifies candidate TADF molecules with high ISC and RISC rates.
Efficient intersystem crossing (ISC) and reverse ISC (RISC) processes are of vital significance for thermally activated delayed fluorescence (TADF) materials to achieve 100% internal quantum efficiency. However, it is challenging to rapidly predict the ISC/RISC rates of large amounts of TADF materials and screen promising candidates because of their flexible molecular design. Here, we perform virtual screening of 564 candidates constructed from 20 unique building blocks linking in D-A, D-pi-A, and D-A-D (D') configurations using the established machine learning models of GBRT and RF-GBRT-KNN with the Pearson's correlation coefficients (r) of 0.89 and 0.82, respectively. Novel descriptors of Delta ELL, Polar, and Delta ETT for predicting ISC/RISC rates were proposed, and nine TADF molecules with the predicted ISC and RISC rates of >7 x 10(7) and 2 x 10(5) s(-1), respectively, were revealed. We provide an efficient approach to predicting ISC and RISC rates of TADF molecules on a large scale, elucidating important building blocks and architectures to design high-performance optoelectronic materials for experimental explorations.
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