Optical properties of dye based on hydroxamate improved with designed tridentate ligands for dye sensitized solar cell: a theoretical study

Abstract

A density function theory(DFT) study was made on three dyes based on hydroxamate with different ligands[terpyridine, 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.

Keywords

Dye sensitized solar cell / Density functional theory / Hydroxamate based dye / Absorption spectrum

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