Assessment of BODIPY–Oxasmaragdyrin Dyads forDye-Sensitized Solar Cells: Aromaticity, Photosensitization Capability,and Charge Transport

Dye-sensitized solar cells (DSSC) are presented as an alternative among renewable energies where the dye plays an important role to obtain an effective device. Our goal in this work is to examine the influence of several bridging functional groups between the BODIPY and oxasmaragdyrin systems forming dyads (D), as potential components of DSSC, on the aromatic, photophysical, and charge transport properties. A set of 11 dyads made of the oxasmaragdyrin with 2,6-dimethoxyphenyl and methylamine groups in two of their meso carbons (S) and the 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene (BODIPY, B) moieties that differ in the binding bridge between them has been analyzed with density functional theory (DFT). The geometries were optimized with the B3LYP/6-311G(d,p) level of theory employing D3 Grimme′s correction, and a set of six functionals (B3LYP, BHandHLYP, CAM-B3LYP, PBE0, wB97X, TPSSh) was evaluated for reference systems in time-dependent DFT calculations. We found that TPSSh presents the best agreement wi...