Experimental and DFT studies on the structural and optical properties of chitosan/polyvinyle pyrrolidone/ZnS nano composites

Abstract Chitosan/ Polyvinyl pyrrolidone (CS/PVP) semi-natural polymeric blend involving gradient concentrations of ZnS nanoparticles (ZnS-NPS) was prepared via a simple casting method. In conjunction with computational density functional theory approaches (DFT), prepared samples were characterized by UV/Vis spectrophotometric studies and Fourier transform infrared measurements (FTIR) to take into account a detailed description of the different reaction mechanisms within the polymeric matrices. To conduct all calculations, the Becke three-parameter hybrid functional (B3LYP) correlation function used with the electron core potential basis set LANL2DZ was used. A detailed study for different reaction regimes was studied and reaction via Oxygen was observed to be preferred and compatible with that of the experimental data. UV/vis. Absorption experimental data were used to calculate the optical energy gap using the Mott-Davis equation and observed data was found to follow an indirect transition route.