DFT Studies of p-N,N-(Dimethylamino) Benzoic Acid with Para or Meta–Electron Withdrawing or Donating Moieties for Dye-Sensitized Solar Cells (DSSCs)

Solar energy is receiving considerable attention worldwide. Our contribution here focuses on fabricating p-N,N-(dimethylamino) benzoic acid (4-DMABA) donor-π-acceptor derivatives for use in dye-sensitized solar cells (DSSCs). The gas-phase and solvated 4-DMABA and some of its electron donating or withdrawing ortho or meta derivatives were studied theoretically. Density functional theory (DFT) and time-dependent DFT (TD-DFT) were applied to visualize their structural, molecular, photoelectrical, electronic, and photophysical parameters. The parameters for monitoring DSSC efficacies include HOMOs, LUMOs, energy gaps, wavelengths, oscillator strengths, light harvesting efficiencies (LHE), electron injection driving forces (ΔGinject), regeneration driving forces (ΔGregen), open circuit voltages (VOC), and short-circuit current densities (Jsc).