A combined experimental and theoretical investigation of perylene based dyes as sensitizer for Dye-Sensitized Solar Cell

摘要: Abstract Two perylene monoanhydride (PMA) based dyes (P1 and P2) were designed, synthesized and used as sensitizers for dye-sensitized solar cells (DSSCs) for the first time. The sensitizers were characterized well using 1H NMR, High Resolution Mass Spectrometry (HRMS) and FTIR techniques. The solvatochromic effect and the interaction of dye molecules with solvents were studied using absorption and emission spectra in different solvents. The highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) and absorption maxima (λmax) values calculated by density functional theory were consistent with the corresponding experimental values. The HOMO and LUMO levels of the sensitizers suppose the efficient and thermodynamically favorable electron injection and dye regeneration process of DSSCs. The higher binding ability of P1 with TiO2 in the ground …