Experimental and DFT studies on the structural and optical properties of chitosan/polyvinyl pyrrolidone/ZnS nanocomposites

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), samples were characterized by UV/Vis spectrophotometric studies and Fourier transform infrared measurements (FTIR) to take into account detailed description the different reaction mechanisms within matrices. To conduct all calculations, Becke three-parameter hybrid (B3LYP) correlation function used electron core potential basis set LANL2DZ used. A study regimes studied Oxygen observed be preferred compatible that experimental data. UV/vis. Absorption data calculate optical energy gap using Mott-Davis equation found follow an indirect transition route.