DFT and TD-DFT study on structures, related energies, frontier molecular orbitals and UV-Vis spectra of [M(Tp)(PPh3)(Cl)(L)] (MÂ =Â Ru and Fe; LÂ =Â C3H4N2 and C13H11N)

Ru can be replaced by inexpensive Fe as the photo-sensitizer for DSSCs. ΔEL-H may be reduced by a low electronegative metal atom and a π-electron rich ligand. UV-Vis absorption intensity may be enhanced by a π-electron rich ligand as well as solvent.81