  Solar cells based on organic compounds are a proven emergent alternative to
conventional electrical energy generation. Here, we provide a computational
study of power conversion efficiency optimization of BODIPY-derivatives by
means of their associated open circuit voltage, short-circuit density, and fill
factor. In so doing, we compute for the derivatives' geometrical structures,
energy levels of frontier molecular orbitals, absorption spectra, light
collection efficiencies, and exciton binding energies, via density functional
theory (DFT) and time dependent (TD)--DFT calculations. We fully-characterize
four D--$\pi$--A (BODIPY) molecular systems of high efficiency and improved
$J_{sc}$ that are well suited for integration into bulk heterojunction (BHJ)
organic solar cells as electron-donor materials in the active layer. Our
results are two-fold: We found that molecular complexes with an 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 here provided, computed with a
combination of ab-initio methods and quantum models, can be readily applied to
other sets of molecular complexes in order to hierarchize optimal power
conversion efficiency.
