DCM-Based Organic Dyes with Electron Donating Groups for Dye-Sensitized Solar Cells

Abstract

Herein, 4-(dicyanomethylene)-2-methyl-6-[p-(dimethylamino) styryl]-4H-pyran (DCM)-based dyes with electron donating groups were designed and their electronic and optical properties were investigated theoretically for dye-sensitized solar cells (DSSCs). Among the dyes, the D1 and D2 dyes were composed of single electron donating group and the D3 and D4 dyes composed of dual donating group. We performed DFT/TDDFT calculations to get insight into the factors responsible for photovoltaic properties as dye sensitizers. It showed that all the dyes in this work are available as dye sensitizers from the energy consideration compared to TiO2 electrode and iodide electrolyte. It also showed that the D3 and D4 dyes produced additional absorption bands by the introduction of dual donor in absorption spectra and the absorption band of the D4 dye is more red-shifted than that of the D3 dye. It is attributed to the fact that the M2 (a coumarin derivative) moiety with stronger electron withdrawing ability stabilized its LUMO level. In terms of molar extinction coefficient and panchromatic feature, we suggest that the D4 dye would show better performance than other dyes in the present study as a dye sensitizer for DSSCs.