Experimental and Theoretical Approaches for Polyvinylchloride Enhanced with Metal Oxides/Graphene

Abstract

Introducing graphene (G) into the polymer matrix is supposed to improve both the electrical and optical characteristics, especially in space applications. To study the effect of metal oxide and G on PVC, a matrix of PVC/ZnO/G nanocomposite was prepared and studied using different spectroscopic techniques. As a consequence, the Fourier Transform Infrared (FTIR) spectra for PVC/ZnO/G revealed two significant bands at 1596 cm-1 and 515 cm-1, G and ZnO, respectively, confirming the composite synthesis. Also, X-ray Diffraction (XRD) and Field-emission Scanning Electron Microscopy (FESEM) result confirmed the interaction between PVC, ZnO, and G. Density functional theory (DFT) calculations were performed at B3LYPL/LAN2DZ on PVC nanocomposites with various metal oxides such as MgO, SiO2, TiO2, NiO, CuO, ZnO, and ZrO2 and then reinforced with graphene quantum dots (GQDs). The findings of the HOMO/LUMO band gap energy, total dipole moment (TDM), and Molecular Electrostatic Potential (MESP) indicated that the effect of MgO in the presence of GQD gives a nanocomposite with high electronic characteristics with a TDM of 16.675 Debye ∆E 0.231 eV. The distinctive properties of such nanocomposite PVC/MgO/GQD ZTRI C46 enabling usage in optical and electrical components and systems, as well as anti-reflection coating applications for solar cells.