APPLICATION OF COMPUTATIONAL METHODS TO PREDICT ABSORPTION MAXIMA OF ORGANIC DYES USED IN SOLAR CELLS

Abstract

A quantitative structure-property relationship (QSPR) study for the prediction of the absorption maxima (λmax) of organic dyes used in solar cells was carried out using different computational methods. Three-dimensional (3D) descriptors were calculated using Codessa and Dragon softwares to represent the dye molecules. Then, different chemometric tools such as multivariate adaptive regression splines (MARS) and adaptive neuro-fuzzy inference system (ANFIS) combined with Monte Carlo (MC) sampling technique were utilized for selecting the most important descriptors and predicting the absorption maxima of the dyes. Various evaluation techniques such as leave-one-out, leave-multiple-out cross-validation procedures, randomization tests, and validation through the external test set were performed to validate the performance of the model. The results revealed that the calculated absorption maxima values are in good agreement with the experimental ones. This theoretical method provides an accurate and alternative method to obtain λmax of dyes before they are actually synthesized.