Ferroelectric Polymers PVDF and P(VDF–TrFE) Films and Their Composites With Either Graphene or Graphene Oxide: Molecular Modeling and Experimental Observations

Abstract

Some recent advantages in experimental and computational studies of new composite nanomaterials based on polymer ferroelectrics and graphene/graphene oxide are presented. Main results of the computational molecular modeling of various nanostructures and the piezoelectric properties of the composites from polyvinylidene fluoride (PVDF)/poly(vinylidene fluoride-trifluoroethylene) (P(VDF–TrFE)) films and graphene/graphene oxide (G/GO) were reviewed and analyzed in comparison with the experimental data at the nanoscale, particularly with atomic force and piezo-response force microscopy (AFM/PFM) data. The performed computational molecular modeling of the graphene/graphene oxide (G/GO) and PVDF ferroelectric polymer composite nanostructures were studied by the different methods using HyperChem: molecular mechanics (MM) methods (BIO CHARM), quantum mechanical (QM) calculations based on semi-empirical PM3 method. Experimentally the piezoelectric response, dielectric permittivity, and mechanical properties of the films were investigated and found to depend on the presence of G/GO concentration. Experimental results qualitatively correlate with those obtained in the calculations. Particularly, computed data of the piezoelectric coefficients d33 for PVDF–G/GO models are in line with observed experimental behavior with concentration changes of GO components. The results obtained provide important insights into our understanding of the mechanisms of piezoelectricity in such new nanocomposites, give us new prospective for further creation, development and applications of novel ferroelectric polymer – graphene/graphene oxide nanocomposites as multifunctional nanomaterials.