Polyaniline (PANI) was chemically doped and functionalized with single walled carbon nanotubes (SWCNTs). Various characterization methods were employed to study the structure and optical properties of PANI/SWCNTs nanocomposite, such as Fourier transform infrared (FTIR), differential scanning calorimetry (DSC), scanning electron microscopy (SEM), optical absorption, and stationary photoluminescence. Additionally, a theoretical study using density functional theory calculations was also carried out. It has been demonstrated that the doping process may reduce the band gap without affecting the molecular structure, leading to a better compatibility with the solar spectrum. Moreover, the functionalization process with SWCNTs was able to significantly improve the properties of the resulting nanocomposite. The final interpenetrating network of PANI/SWCNTs exhibited an optical gap of nearly 2.28 eV, from which localized states induced by the charge transfer were created at nearly 1.70 eV. In addition, the resulting donor-acceptor network leads to a separation of electron holes pairs rather than their recombination, which can be used as an active layer in photovoltaic applications and a photocatalyst for advanced oxidation processes.
Keywords: DFT; carbon nanotubes; doping; functionalization; optical characterization; solar cells.