Issue 29, 2019

Designing promising molecules for organic solar cells via machine learning assisted virtual screening

Abstract

Navigating chemical space for organic photovoltaics (OPVs) is in high demand for further increasing the device efficiency, which can be accelerated through virtual screening of a large number of possible candidate molecules using a computationally cheap and efficient model. However, predicting the efficiency of an OPV is quite challenging due to the complex correlations between factors influencing the energy conversion process. In this work, we performed high-throughput virtual screening of 10 170 candidate molecules, constructed from 32 unique building blocks, with several newly built, computationally affordable and high-performing (Pearson's correlation coefficient = 0.7–0.8) machine learning (ML) models using relevant descriptors. Important building blocks are identified, and new design rules are introduced to construct efficient molecules. The critical molecular properties required for high efficiency are unraveled. Also, 126 candidates with theoretically predicted efficiency >8% are proposed for synthesis and device fabrication. Similar ML-assisted virtual screening studies may reveal hidden guidelines to design promising molecules and could be a breakthrough in the search for lead candidates for OPVs.

Graphical abstract: Designing promising molecules for organic solar cells via machine learning assisted virtual screening

Supplementary files

Article information

Article type
Paper
Submitted
18 Apr. 2019
Accepted
24 Jūn. 2019
First published
28 Jūn. 2019

J. Mater. Chem. A, 2019,7, 17480-17488

Designing promising molecules for organic solar cells via machine learning assisted virtual screening

H. Sahu, F. Yang, X. Ye, J. Ma, W. Fang and H. Ma, J. Mater. Chem. A, 2019, 7, 17480 DOI: 10.1039/C9TA04097H

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements