Photovoltaic Performance of the Additional Acceptor Impact in D-1 Structured Molecules for Dye-Sensitized Solar Cells via TD-DFT Study.

In this work, seven newly designed donor-acceptor1-spacer-acceptor2 (D-A1-π-A2) structured metal-free efficient organic compounds (A1-A7) were designed and tested for dye- sensitized solar cells (DSSCs). The D, π, and A groups were presented in (E)-2-(3-((E)-4-(dimethylamino)styryl)-5,5-dimethylcyclohex-2-enylidene)-2-cyanoacetic acid (D-1). The additional A components have been incorporated into the D-1 structure, and their influence on DSSC applications has been examined. Time-dependent density functional theory (TD- DFT) was used to determine the maximum absorption wavelength (λmax) of D-1 using hybrid functionals with a 6-311 + + G(2d,2p) basis set. According to these findings, TD-CAM-B3LYP used the same basis set and adhered to the optical λmax values for A1-A7. The solvent acetonitrile effects were followed in the literature with a conductor-like polarizable continuum model (C-PCM). The DFT and TD-DFT approaches were used to thoroughly study the molecular orbitals (MOs), λmax, and photovoltaic (PV) parameters of the molecules A1-A7. The computed results showed that all designed dyes offered better A-groups in D-A1-π-A2 sensitizers. The improved electronic transition, red-shifted λmax, and good PV characteristics of that structure make it a suitable chromophore for DSSCs.