Theoretical characterization of photoactive molecular systems based on BODIPY-derivatives for the design of organic solar cells

The search for high-efficiency narrow-band donor materials to improve the short-circuit current density (Jsc) of organic solar cells, a series of small molecules based in Bodipy-Triphenylamine were characterized using density functional theory (DFT) and time-dependent (TD-DFT) calculations. According to the energy of the exciton driving force they have the appropriate energy levels to match PC61BM. The properties affecting the open circuit voltage (Voc), Jsc and the fill factor (FF) were investigated by calculating the geometric structures, the boundary molecular orbital energy levels, absorption spectra, light collection efficiencies, charge transfer rates, and exciton binding energies. The results show that the BTPA III system has a lower LUMO level, high absorption efficiency, and exciton dissociation than other molecular systems, facilitating the improvement of Voc,Jsc and FF. Finally, BTPA III would be the most promising of this series of donors and further increase the efficiency of the device.

Automated summary

Using density functional theory and time-dependent calculations, a series of small molecules based on Bodipy-Triphenylamine were characterized for their impact on the performance of organic solar cells. The results suggest that the BTPA III system has higher absorption efficiency and exciton dissociation capability, making it one of the most promising donor materials.