Molecular Engineering of Thienothiophene or Dithienopyrrole-based π-Spacers for Dye-Sensitized Solar Cells (DSSCs) with D-π-A Architecture: A DFT/TD-DFT Study
We used a quantum chemical approach to investigate the optoelectronic properties of dyes T1–T5 for dye-sensitized solar cells using DFT and TD-DFT computation. The newly designed molecules exhibited outstanding photovoltaic and optoelectronic properties.