The Adsorption of bidens pilosa dye molecules onto TiO2 nanoparticle surfaces for optimization of light harvesting efficiency in dye sensitized solar cell: an experimental and theoretical study

MSc (Physics)

Department of Physics

The availability and high demand for electrical energy is a key global concern, as a result, Dye sensitized solar cells (DSSCs) have attracted a lot of attention in recent years due to their ease of preparation, low toxicity, and environmental friendliness. The current study describes the green synthesis of TiO2 nanoparticles as well as their characterization using ultraviolet-visible, Fourier transformed infrared spectroscopy and X-ray diffraction. Furthermore, the study used Density Functional Theory to describe the optical characteristics of produced nanoparticles. The UV-Vis results showed that the dye extracted using solvents such as water, methanol, and ethanol had a common absorbance at 665 nm among the solvents used ethanol had the highest absorption. The molecules responsible for a broader range of absorbance are known to be pheophytin and porphyrin, which are found in chlorophyll extracted from the B. pilosa plant. FTIR analysis of the prepared TiO2 revealed the absorbed functional groups of the synthesized B. pilosa extracts and confirmed the formation of TiO2 NPs with a vibrational band at 497 cm 1. The TiO2 NPs were heterogeneous in shape under TEM and SEM but spherical under SEM, indicating the formation of paste during agglomeration. XRD analysis confirmed that the polymorph formed is anatase with the highest peak of (101) surface, which was used to computationally adsorb the dye molecule. Pheophytin and porphyrin characteristics were optimized using DFT. For both experimentally and computationally, the UV-vis absorbance was found to be between 420 nm and 665 nm with a higher light harvesting efficiency. pheophytin and porphyrin exhibited energy gaps of 2.1 eV and 2.8 eV respectively. This study demonstrates that the dye molecule synthesized from B. pilosa is an efficient sensitizer for DSSCs. The adsorption results substantiate the spontaneous electron injection and subsequent efficient regeneration of oxidized dye molecules and the strong binding ability of porphyrin dye molecules to the TiO2 surface. The results of this study will be useful for the development of highly efficient organic dyes for DSSCs. Keyw

NRF