Prediction of PCE of fullerene (C60) derivatives as polymer solar cell acceptors by genetic algorithm–multiple linear regression

Quantitative structure property relationship study of Fullerene derivatives was studied to predict the power conversion efficiency of compounds as polymer solar cell acceptors. The results suggested that some quantum-chemical descriptors play significant effects on increasing the PCE values. •The QS...

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Bibliographic Details
Published in:Journal of industrial and engineering chemistry (Seoul, Korea) 2015, 21(1), , pp.1058-1067
Main Authors: Pourbasheer, Eslam, Banaei, Alireza, Aalizadeh, Reza, Ganjali, Mohammad Reza, Norouzi, Parviz, Shadmanesh, Javad, Methenitis, Constantinos
Format: Article
Language:English
Subjects:
Fullerene
Genetic algorithm
Power conversion efficiency
QSPR
Solar cells
화학공학
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Summary:Quantitative structure property relationship study of Fullerene derivatives was studied to predict the power conversion efficiency of compounds as polymer solar cell acceptors. The results suggested that some quantum-chemical descriptors play significant effects on increasing the PCE values. •The QSPR study was developed for fullerene (C60) derivatives.•The power conversion efficiency of fullerenes predicted.•Some new insights for increasing the PCE of compounds were obtained. Quantitative structure property relationship study of Fullerene derivatives was studied to predict the power conversion efficiency of compounds as polymer solar cell acceptors. The data set was split into the training and test set by employing hierarchal cluster technique. The most relevant descriptors were selected using the genetic algorithm (GA) method. The predictive ability of the constructed model was evaluated using Y-randomization test, cross-validation and test set compounds. The GA–MLR model was built based on six molecular descriptors, and it revealed appropriate statistical results. The results suggested that some quantum-chemical descriptors play significant effects on increasing the PCE values.
ISSN:1226-086X
1876-794X
DOI:10.1016/j.jiec.2014.05.016