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Dye-sensitized solar cells (DSSCs) are third-generation photovoltaics as an alternative and eco-friendly energy production method. Sensitizer dyes are the main component of DSSC which can increase their efficiency and optical response level. So, the optimal selection of sensitizers is critical for the better performance of solar cells. Recently, the use of more easily accessible metals such as copper in DSSCs has been investigated, especially for indoor uses under ambient light sources. Nevertheless, more work needs to prepare stable and highly efficient DSSCs. In the present study, a new ligand has been synthesized by 2,2′- bipyridine-4,4′-dicarboxylic acid and multiwalled carbon nanotubes (H2bpdc@ MWCNTs) and then complexed with a novel dye from alizarin and para-nitroaniline through Cu (II). The structural and optical properties of the product were evaluated for employment in dye-sensitized solar cells (DSSCs). The novel dye was fully characterized using  1 H NMR, UV-Vis, and also Raman spectroscopy. The proposed DSSCs based on Cu- H2bpdc-Dye@ multiwalled carbon nanotubes were designed and modeled using COMSOL Multiphysics software. For this purpose, the complex refractive index of Cu H2bpdc-Dye@ MWCNT solar cell was determined using spectroscopic ellipsometry. It represents a unique and high refractive index, reaching 2.13 at 475 nm. The current–voltage curve and electrical parameters of the ITO/Cu- H2bpdc-Dye@MWCNTs/TiO 2 /ITO structure were calculated using COMSOL software. This DSSC based on Cu-H2bpdc-Dye @MWCNTs thin layer achieved 10.51% of η(J SC  = 16.8 mA cm −2 , V OC  = 0.85 V, and FF = 73.6%) under simulated solar irradiation. It can be considered a potential candidate for employment in a new generation of dye-sensitized solar cells instead of the rare heavy metal-based dyes in DSSCs.

Immobilization of a new copper (II) complex dye with multi-walled carbon nanotubes and functional simulation in dye-sensitized solar cell