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Artificial Intelligence Designer for Highly-Efficient Organic Photovoltaic Materials
Sun, Wenbo1,2; Zheng, Yujie1; Zhang, Qi1; Yang, Ke1,3; Chen, Haiyan3; Cho, Yongjoon4; Fu, Jiehao3; Odunmbaku, Omololu1; Shah, Akeel A.1; Xiao, Zeyun3
2021-09-16
摘要Designing efficient organic photovoltaic (OPV) materials purposefully is still challenging and time-consuming. It is of paramount importance in material development to identify basic functional units that play the key roles in material performance and subsequently establish the substructure-property relationship. Herein, we describe an automatic design framework based on an in-house designed La FREMD Fingerprint and machine learning (ML) algorithms for highly efficient OPV donor molecules. The key building blocks are identified, and a library consisting of 18 960 new molecules is generated within this framework. Through investigating the chemical structures of materials with different performance, a guidance on designing efficient OPV materials is proposed. Furthermore, the most promising candidates exhibit a predicted power conversion efficiency (PCE) value of over 15% when combined with acceptor Y6. Density functional theory (DFT) studies show these candidate materials possess exceptional potential for efficient charge carrier transport. The proposed framework demonstrates the ability to design new materials based on the substructure-property relationship built by ML, which provides an alternative methodology for applying ML in new material discovery.
DOI10.1021/acs.jpclett.1c02554
发表期刊JOURNAL OF PHYSICAL CHEMISTRY LETTERS
ISSN1948-7185
卷号12期号:36页码:8847-8854
通讯作者Xiao, Zeyun(xiao.z@cigit.ac.cn) ; Lu, Shirong(lushirong@cigit.ac.cn) ; Sun, Kuan(kuan.sun@cqu.edu.cn)
收录类别SCI
WOS记录号WOS:000697334300020
语种英语