A theoretical study to predict the possibility of synthesizing some organic sensitizers for dye-sensitized solar cells and verifying their stability by using the density functional theory DFT/B3LYP

Abstract

In this study, we conducted a structural and spectral study using the density functional theory (DFT/B3LYP) for some organic sensitizers of the type (D-p-A) that contain triphenylamine as an electron donor. The objective of our work is to find out the most stable electronic structure, and to take advantage of infrared spectroscopy to identify functional groups, and of ultraviolet spectroscopy to determine the maximum wavelength λ_max. We test this theoretical study later by comparing it with the experimental results, which are found to be accommodated by theory.