Naphthoquinone derivative-based dye for dye-sensitized solar cells: experimental and computational aspects

A natural organic dye-based naphthoquinone derivative was synthesized as an environmentally safe sensitizer for dye-sensitized solar cells (DSCs). In this study, we introduced the new type of dye for dye sensitized solar cell. The results show that this dye can be used as a sensitizer in dye sensitized solar cell. The photovoltaic studies for naphthoquinone DSCs show 35.08 mu A cm (-2) for short-circuit (J(SC)) and 290 mV and 50% for open-circuit voltage (V-OC) and fill-factor (FF) and under air mass 1.5 (AM1.5) irradiation (100 mW cm(-2)), respectively. The mentioned photovoltaic parameters could be attributed to the fact that the naphthoquinone organic dyes can be as highly potent candidate for sensitization process of DSCs because of the appropriate donor and acceptor molecular structure parts. The time-dependent density-functional theory (TDDFT) studies and UV-vis spectroscopy measurements indicated the appropriate theoretical and experimental absorption wavelength for dye equal to 402 nm and 411 nm, respectively. The cyclic voltammetry (CV) studies approved the reversible oxidation and reduction process of dye in photovoltaic process. The scanning electron microscopy (SEM) studies were applied for the photoanode morphological consideration. The natural bond orbital (NBO) analysis distinguish the parts of donor and acceptor of electron in dye structure and great ability of dye molecules in attachment on the TiO2 surface. The excellent stability of dye attachment on the TiO2 surface, suitable optical absorption, acceptable photovoltaic parameters and eco-friendly features are the spectacular properties that can make this new type of dye for DSCs applications.