Computational, experimental investigations on organic Solanum nigrum fruit extract sensitized titanium dioxide for enhanced photovoltaic performance

Natural dye decorated titanium dioxide nanoparticles were synthesized in a single step by modifying the conventional sol – gel method. The colored titanium dioxide (TiO2) was the outcome of the adding up the dye sensitizer during the synthesis itself. An efficient natural photo sensitizer was extracted from Solanum nigrum fruits which contains gallic acid and catechin as major pigments. The untainted TiO2 was blended via conventional sol – gel scheme and colored TiO2 nanoparticles synthesized via improved sol – gel and are sensitized by Solanum nigrum organic photo sensitizer. In order to study the structural, symmetrical, optical, spectral and morphological belongings were inspected by utilizing x- ray diffraction, transmission electron microscope, Fourier transform infra-red spectroscopy and UV – vis spectral analyses. The adsorption of colorant molecule on TiO2 exterior enhances the structural, vibrational mode symmetries deliberated. The optimized molecular structure of Gallic acid and Catechin were premeditated via Density functional theory. Their FMOs analyses and molecular electrostatic potential reactivity analysis were also premeditated. The efficiency studies reveal that the natural DSSCs made-up by utilizing colored TiO2 showed 63 % improvement in efficiency over the pure TiO2 based DSSC. This is credited to single step altered sol–gel practice which enhanced the morphology, dye adsorption and abridged the agglomeration, dye aggregation in TiO2 nanoparticles which has improved the efficiency.