Samira Sabagh - Computational Chemistry Research Lab, Department of Chemistry, Faculty of Science, Ferdowsi University of Mashhad, Mashhad, Iran
Mohammad Izadyar - Computational Chemistry Research Lab, Department of Chemistry, Faculty of Science, Ferdowsi University of Mashhad, Mashhad, Iran
Foroogh Arkan - Computational Chemistry Research Lab, Department of Chemistry, Faculty of Science, Ferdowsi University of Mashhad, Mashhad, Iran

In this research, spectroscopic properties of a natural dye based on flavonoid have been evaluated. To describe photovoltaic behavior of this molecule, time dependent-density functional theory (TD-DFT) was used by Gaussian 09 program. To achieve more accurate results, all calculations were performed at B3LYP/6-311++G(d, p) level of theory. The probability of electron/hole transfers in natural dye-sensitized solar cell (NDSSC) and the ability of the studied natural dye were estimated at different regions of sunlight. The corresponding dye shows the maximum peak at 368 nm, which the maximum absorption intensities is equal to the highest light harvesting efficiency (LHE) and incident photon to current conversion efficiency (IPCE) of the studied isorhamnetin-based molecule.

Natural dye, Absorption spectra, Flavonoid, Photovoltaic behavior, Efficiency