Evaluating the reactivity of polyvinyl alcohol/graphene nanocomposites

The synthesis and characterization of polyvinyl alcohol (PVA)/graphene nanocomposite films, through the solution casting technique, were thoroughly explored and studied. The integration of varying concentrations of graphene was systematically explored to enhance the structural and optical attributes of the PVA matrix. Comprehensive characterization employing X-ray Diffraction (XRD), Fourier-Transform Infrared (FTIR) Spectroscopy, and Ultraviolet–Visible (UV–Vis) Spectrophotometry revealed significant interactions between PVA and graphene, manifesting in a decrease in crystallinity and optical bandgap with increasing graphene content. DFT:B3LYP/6-31g(d,p) quantum mechanical level, corroborated these findings by indicating a diminished HOMO/LUMO bandgap energy. Additionally, molecular electrostatic potential mapping underscored an increase in PVA's reactivity post-graphene integration. The investigation further extends to evaluating global reactivity descriptors, providing insights through PDOS plots and QSAR analysis. The outcomes of this research underscore the potential of PVA/graphene nanocomposites for next-generation applications in flexible photovoltaic cells, transistors, and diodes.