Electronic structure data at ground and excited state of the structural and opto-electronic properties of organic photovoltaic materials

This work presents data coming from electronic structure calculations at the Density Functional Theory level, performed in a series of organic photovoltaic materials. The data represents the Cartesian coordinates of such molecular systems at the lowest energy geometry and at the first excited state. Data evidencing the nature of the photo-isomerization in the OPV systems was also obtained. Additionally, the highest probabilities of the molecular electronic transitions giving rise to the absorption spectra observed in excited state were also computed. These data may aid to estimate photovoltaic parameters, and to tailor materials intended to be implemented in solar cell devices. They may also be used as input to design a training set for machine learning analysis and artificial intelligence. (C) 2021 The Author(s). Published by Elsevier Inc.