Theoretical investigations on the electronic absorption properties of phenothiazine based organic materials for dye-sensitized solar cells

Abstract

Abstract Herein, we present the theoretical investigations of three different D2-π-A architectured phenothiazine (Pz) based organic materials with substituted imidazole as an auxiliary donor for the application of dye-sensitized solar cells (DSC’s). Theoretical studies were performed by density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations. The optimized geometries and frontiers molecular orbitals of the proposed materials were calculated. Energy of frontier orbitals (eV), energy gaps (ΔE), wavelength maxima (λmax), the electronic contribution of dyes and light-harvesting efficiency (LHE) with various hybrid potential and 6-31G(d,p) basis set in the chloroform by DFT/TD-DFT method were presented. Based on the electronic energy levels of the conduction band (CB) of TiO2, dyes and I−/I3− redox couple, the dyes are considered as promising solar energy materials for DSC’s.