Journal Article

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

Aboelwafa, M. A., Abdelghany, A. M., Meikhail, M. S., Oraby, A. H.

2023

Overview

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 of 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.

• Publisher: Springer Berlin Heidelberg,Springer Nature B.V
• Subject: Characterization and Evaluation of Materials / Chemistry / Chemistry and Materials Science / Chitosan / Complex Fluids and Microfluidics / Correlation / Density functional theory / Energy gap / Fourier transforms / Heat resistance / Light emitting diodes / Mathematical analysis / Molecular structure / Morphology / Nanocomposites / Nanoparticles / Optical properties / Organic Chemistry / Original Paper / Physical Chemistry / Polymer blends / Polymer Sciences / Polyvinylpyrrolidone / Reaction mechanisms / Semiconductors / Soft and Granular Matter / Software / Spectrophotometry / Spectrum analysis / Toxicity / Vibration / Zinc sulfide