Synthesis, spectral characterizations, molecular geometries and electronic properties of phenothiazine based organic dyes for dye-sensitized solar cells

Abstract

Abstract A number of organic dye compounds is developed and used as dye-sensitized solar cells in order to produce cost-effective devices and enhance cell performance. In this aspect, phenothiazine based organic dye compounds such as (E)-3-(7-bromo-10-phenyl-10H-phenothiazine-3-yl) acrylic acid and (E)-3-(7-bromo-10-phenyl-10H-phenothiazine-3-yl)-2-cyanoacrylic acid have been synthesized. The synthesized dye compounds have been characterized through Fourier-transform infrared, Fourier-transform Raman and nuclear magnetic resonance spectroscopic method. The Ultraviolet–Visible spectra were recorded and electronic features were discussed with the theoretically calculated bands using time-dependent density functional theory. Frontier molecular orbital, natural bond orbital and non-linear optical properties have been calculated for these compounds using density functional theory. The photosensitization properties such as light harvesting efficiency and electron injection driving force (∆G inject) have also been discussed.