Synthesis, characterization, optical properties, computational characterizations, QTAIM analysis and cyclic voltammetry of new organic dyes for dye-sensitized solar cells

摘要： In recent years, dye-sensitized solar cells (DSSCs) have regarded as potential solar cells for the next generation of photovoltaic technologies. Many organic compounds are explored and used in DSSCs to produce low-cost devices and improve the cell efficiency. In this work, three new heterocyclic purple dyes are synthesized from the reaction of 3-nitropyrazolo[1,5-a]pyridine with various arylacetonitriles for dye-sensitized solar cells (DSSCs), exhibiting high molar extinction coefficients and a broad absorption range led to the good photovoltaic performance of 6.95e7.18%. Physical spectral, analytical data and optical properties are established the structures of the new dyes. The optimized geometries and relevant frontier orbitals of the dyes are obtained by density functional theory (DFT) at the level of B3LYP/6-311 + G(d,p). Electrostatic potential maps and electron density maps of the dyes were also obtained by atoms in molecules (AIM) analysis. Cyclic voltammetry measurement was performed to evaluate the electrochemical properties of the dyes and reversible oxidation waves were observed for them.