Photophysical Properties of BODIPY Derivatives for the Implementation of Organic Solar Cells: A Computational Approach
Duvalier Madrid-Úsuga, Alejandro Ortíz, John H. Reina
Abstract
that are well suited for integration into bulk heterojunction (BHJ) organic solar cells as electron-donor materials in the active layer. Our results are twofold: we found that molecular complexes with a structural isoxazoline ring exhibit a higher power conversion efficiency (PCE), a useful result for improving the BHJ current, and, on the other hand, by considering the molecular systems as electron-acceptor materials, with P3HT as the electron donor in the active layer, we found a high PCE compound favorability with a pyrrolidine ring in its structure, in contrast to the molecular systems built with an isoxazoline ring. The theoretical characterization of the electronic properties of the BODIPY derivatives provided here, computed with a combination of ab initio methods and quantum models, can be readily applied to other sets of molecular complexes to hierarchize optimal power conversion efficiency.