Electronic properties and optical absorption of graphene-polyvinylidene fluoride nanocomposites: A theoretical study

Graphene/polyvinylidene fluoride (graphene/PVDF) nanocomposites were studied using Density functional theory (DFT)/Time dependent density functional theory (TDDFT) calculations. Five nanocomposite configurations were constructed. Electronic properties like binding energy, electronic gap and work function were calculated. The most stable structure was determined. The electronic gap of graphene shifts from semiconducting to conducting, on nanocomposite formation. Workfunction of the most stable nanocomposite was 4.34eV +/- 0.05eV, close to that of the pristine graphene (4.33eV +/- 0.05eV). Thermochemical analysis showed that the adsorption is spontaneous above similar to 870 K, and endothermic in nature. TDDFT calculations were performed for B3LYP, LSDA, BHHLYP and PBEO functionals. B3LYP and PBEO are suitable in describing optical absorption. Optical gap of graphene shrinks, and light absorption gets enhanced on nanocomposite formation. (C) 2016 Elsevier B.V. All rights reserved.