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Nickel oxide (NiO) nanoparticles (NPs) and graphene quantum dots (GQDs) reinforced polyvinyl alcohol (PVA) nanocomposite films were prepared using a solution casting technique. The physicochemical characteristics of PVA/NiO/GQDs (PNG) nanocomposite films were studied using Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), thermogravimetric analysis (TGA), and field emission scanning electron microscopy (FESEM). The obtained PNG nanocomposite films showed good mechanical flexibility and improved tensile strength. The influence of nanofiller concentrations on PNG nanocomposite film. The obtained results demonstrate an increase in the activation energy (Ea) up to PNG3 upon increasing the GQDs concentration and thereafter, its decreases. The fundamental interactions of the constituents of PNG nanocomposite film were investigated using density functional theory (DFT). This study on electronic structure reveals that the PVA model indirectly interacts with GQDs through the NiO model. This configuration is favoured in terms of interaction energy (−78 kJ/mol) compared to the one in which PVA interacts directly with the GQDs model. • NiO/GQDs reinforced PVA (PNG) films were prepared by solution casting technique. • Significant variations in the properties of PVF/TiO2 nanocomposites was observed. • Interactions of the constituents of PNG films were proved by DFT studies. • NiO/GQDs incorporation into PVA matrix to be employed for functional applications. [ABSTRACT FROM AUTHOR]