Session: Physical Chemistry Poster:

Incorporation of a singlet fission chromophore in a solar cell can double the efficiency of the latter and is a promising strategy toward the wide domestic application of organic photovoltaics. However, within the chromophores family, singlet fission propensity is not widespread. This can be explained by the fact that efficient singlet fission chromophores are indeed molecules with low to intermediate multiple diradical character. Moreover, the structural variety of the known singlet fission chromophores is very modest - they are based mainly on acenes and heteroacenes. Occasional examples of singlet fission molecules based on conjugated oligomers, polyenes, indigo, and carbenes are also reported. Therefore, in order to accelerate the hunt for new singlet fission chromophores and to master their molecular design, a better fundamental understanding of the relationship between structure and properties (optical, magnetic, and electronic) and singlet fission propensity is needed. In order to fill this gap, we have performed a classification analysis. Clustering techniques were used to identify groups of similar objects in multivariate data sets collected from a database composed of several hundred chromophores with non-zero diradical character. The results reveal the interplay between the aromatic/quinoid character of the molecules and their diradical character. The analysis can serve as a prescreening tool for potential singlet fission chromophores and demonstrates the successful application of chemometrics approaches in the design of new photovoltaic materials.

Dr. Miroslava Nedyalkova

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