Optical Properties of Dye Based on Hydroxamate Improved with Designed Tridentate Ligands for Dye Sensitized Solar Cell: a Theoretical Study

A density function theory(DFT) study was made on three dyes based on hydroxamate with different ligandsterpyridine, isothiocyanate(NCS) and 2,2'-bis(thienyl)-tripyrrinate(2-BTTP)] to investigtate their device performance optimization in dye sensitized solar cell(DSSC). Based on the adsorbed dye on TiO₂ (101) surface, the ground state geometry structures, electronic structures, absorption spectra and correspongding charge transfer properties were analysed in detail. The results indicate that the ligand replacement of terpyridine by NCS and 2-BTTP improves the low-energy region absorption of hydroxamate based dyes significantly. The electron injection and light harvesting capability of hydroxamate based dyes are enhanced by NCS and 2-BTTP ligands as well. In the visible region, hydroxamate based dyes have the potentials to become panchromatic light absorbers according to our research.