Quantitative structure-property relationship modeling of the C60 fullerene derivatives as electron acceptors of polymer solar cells: Elucidating the functional groups critical for device performance

• Published in: Journal of molecular graphics & modelling 2019-05, Vol.88, p.49-61
• Main Authors: Martynova, Yuliya Z., Khairullina, Veronika R., Biglova, Yulya N., Mustafin, Akhat G.
• Format: Article
• Language: English
• Subjects: GUSAR 2013; methanofullerene; PCBM; Power conversion efficiency; QNA- and MNA-descriptors; Quantitative structure–property relationship models
• ISSN: 1093-3263; 1873-4243
• DOI: 10.1016/j.jmgm.2018.12.013

Using the GUSAR 2013 program, we have performed a quantitative analysis of the “structure–power conversion efficiency (PCE)” on the series of 100 methano[60]fullerenes previously tested as acceptor components of bulk-heterojunction polymer organic solar cells (PSCs) utilizing the same donor polymer, viz. poly(3-hexylthiophene). Based on the MNA and QNA descriptors and self-consistent regression implemented in the program, six statistically significant consensus models for predicting the PCE values of the methano[60]fullerene-based PSCs have been constructed. The structural fragments of the fullerene compounds leading to an increase in the device performances are determined. Based on these structural descriptors, we have designed the three methano[60]fullerenes included in the training sets and characterized by poor optoelectrical properties is performed. As a result, two new compounds with potentially moderate efficiency have been proposed. This result opens opportunities of using the GUSAR 2013 program for modeling of the “structure–PCE” relationship for diverse compounds (not only fullerene derivatives). [Display omitted] •QSAR modeling of fullerene C60 derivatives as acceptors of solar cells was performed.•6 statistically significant consensus models for predicting the PCE values (%) was constructed.•The models demonstrate high prognostic accuracy for training sets and moderate prognostic accuracy for test sets.•The molecular fragments of fullerene C60 derivatives enhancing and diminishing the РСЕ values are revealed.•Based on QSAR models, 9 new promising C60-based electron acceptors were proposed.