Computational, Investigational Explorations on Structural, Electro-Optic Behavior of Pelargonidin Organic Colorant for TiO2 Based DSSCs

Abstract

In an expedition for green-energy generation and to lower the cost per watt of solar energy, environmentally friendly biotic colorants were separated from Tectona grandis seeds. The prime colorant in the extract is pelargonidin which sensitizes titanium dioxide (TiO2)-based photo anodes. The pelargonidin-sensitized TiO2 nanomaterials endured structural, photosensitive, spectral and current-voltage interpretations. Frontier molecular orbital analysis, physicochemical and electronic parameter computation, UV–visible and DOS spectral analysis, van der Waals prediction and molecular electrostatic potential map were performed theoretically with Gaussian tools, and IR symmetry response was computed using the crystal maker software package. The pelargonidin-sensitized TiO2-created dye-sensitized solar cells which exhibited capable solar light energy to photon conversion proficiency. For comparative purposes, the commercial P25 Degussa TiO2-based DSSC was also fabricated and its proficiency was analyzed. The commercial TiO2 exhibited 57 % higher proficiency in comparison to the sol-gel-derived TiO2-based DSSC.