Molecular Design of Indolizine Derivative as Sensitizers for Organic Dye-Sensitized Solar Cells

Abstract

Nine new D-π-A metal-free sensitizers INI1–INI9 with indolizino [3,4,5-ab] isoindole(INI) as electronic donor were investigated using the density functional theory(DFT) and time-dependent DFT calculations. Compared to D5 and D9, some major factors affecting the performance of the cell, including light harvesting, electron injection, dye regeneration, and charge recombination are taken into consideration.Calculations show that these novel INI-based sensitizers have an absorption maximum at 440–500 nm whenπ conjugated bridge attached at different position of aromatic ring and an excellent charge separation characters. INI2 shows better performance than that of D9 due to the theoretical maximum short-circuit current density of 13.26 m A cm–2. Fortunately, condensed Fukui function calculation suggested that the INI2 be easiest to obtain due to a largest nucleophilic index at 2 position of INI aromatic ring. Based on the calculations of dyes adsorption on Ti O2 cluster, indirect electron injection may be the main path from dye to Ti O2 for INI2 and D5. Our calculations indicate that the INI dyes will be promising candidates for fabrication of the high performance dye-sensitized solar cells.