On the Estimation of the Distribution Tail Index

Abstract

The primary goal of this thesis is to conceive, and design novel interfaces based on porous electrode ZnTiO3 with three kinds of dyes, Quinoxaline derivatives, Polyene-diphenyaniline, and Merocyanine-540 dye (MC-540) for nDSSCs applications. Via playing on many components that make it possible to adapt the adsorption energy between the semiconductor and the dyes proposed in our new interfaces. By simulation of the physical properties of the free and adsorbed dyes onto the surface electrode by using the density functional theory and time-dependent (TD-DFT) methods, we studied the effects of hydroxyl group numbers and/or positions on Quinoxaline dyes, the effect of the donor group in polyene-diphenyaniline dyes, and solvation model to enhance DSSCs performance based on solvent polarity and electrolyte type. It was necessary to manufacture one of the devices, which we simulated for comparison, where we used a new strategy by simulation and experimental on the MC-540@ZnTiO3 crucial interface by the sensitization conditions improvement to solve the problem of dye loading on the surface of n-type electrodes through photophysical, photovoltaic, and theoretical calculations. Our results indicated that the ZnTiO3 electrode is a promising alternative to the TiO2 reference electrode to develop photovoltaic components sensitized to dyes in the liquid state. This study demonstrated that the development of n-DSSC devices is not limited to only the strategy of designing new dyes, rather, other aspects can be studied that will enhance performance and reduce recombination (CR), together with the use of environmentally friendly materials. The concordance between the simulation and the experimental results suggests that the TD-DFT methods could be employed as an efficient predictive tool to improve the performance of dye-sensitized solar cells instead of the costlier cyclic voltammetry techniques.