Donor Functionalized Perylene and Different π-Spacers Based Sensitizers for DSSC Applications - A Theoretical Approach

Abstract

Perylene based novel organic sensitizers for the Dye sensitized solar cell applications are investigated by using Density functional theory (DFT) and time dependant density functional theory (TD-DFT).The designed sensitizers have perylene and dimethylamine (DM) and N-N-dimethylaniline(DMA) functionalized perylene for the dssc applications.π-spacers are thiophene andcyanovinyl groups and cyanoacrylic acid is chosen as the acceptor for the designed sensitizers. The studied sensitizers were fully optimized by density functional theory at B3LYP/6-311G basis set on gas phase and DMF phase. The electronic absorption of the sensitizers is analyzed by TD-DFT at B3LYP/6-311G basis set in both gas and DMF phase.

DFT Studies on a Metal Oxide@Graphene-Decorated D−π1–π2–A Novel Multi-Junction Light-Harvesting System for Efficient Dye-Sensitized Solar Cell Applications

“…Excited-state electron transfer parameters were also computed to understand the composite’s charge transport properties. In this study, dimethylamine is used as a donor (D), − pyrrole/furan/thiophene, are used as π bridges, and cyanoacrylic acid is used as an anchoring group. − …”