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Intermolecular 3D-MoRSE Descriptors for Fast and Accurate Prediction of Electronic Couplings in Organic Semiconductors
Ma, Jiacheng1; Du, Zhenya1,2; Lei, Zhanpeng1; Wang, Lewen1; Yu, Yinye1,3,4; Ye, Xin1; Ou, Wen1; Wei, Xingzhan3; Ai, Bin1; Zhou, Yecheng1
2023-08-11
摘要Thetheoretical rational design of organic semiconductors facesan obstacle in that the performance of organic semiconductors dependsvery much on their stacking and local morphology (for example, phasedomains), which involves numerous molecules. Simulation becomes computationallyexpensive as intermolecular electronic couplings have to be calculatedfrom density functional theory. Therefore, developing fast and accuratemethods for intermolecular electronic coupling estimation is essential.In this work, by developing a series of new intermolecular 3D descriptors,we achieved fast and accurate prediction of electronic couplings inboth crystalline and amorphous thin films. Three groups of developeddescriptors could perform faster and higher accuracy prediction onelectronic couplings than the most advanced state-of-the-art descriptors.This work paves the way for large-scale simulations, high-throughputcalculations, and screening of organic semiconductors.
DOI10.1021/acs.jcim.3c00786
发表期刊JOURNAL OF CHEMICAL INFORMATION AND MODELING
ISSN1549-9596
页码8
通讯作者Zhou, Yecheng(zhouych29@mail.sysu.edu.cn)
收录类别SCI
WOS记录号WOS:001050384800001
语种英语