Study of the electronic properties of graphene oxide/(Pani/teflon)

Abstract

© 2020 by the authors. Graphene oxide (GO) has attracted enormous attention in the fabrication of electrochemical sensing systems as they have superior characteristics that enable them to be a perfect choice for the preparation of electrochemical devices. The usage of GO in preparation of polymer nanocomposites makes them a very promising material in electrical applications. Molecular modeling based on density functional theory (DFT) at B3LYP/6-31g(d, p) was utilized to study the interaction between the polyaniline (PANi) and Teflon composite with GO. The polymer blend model interacted with GO throughout the hydroxyl group (OH) located at the terminal and the oxygen atom in the middle of GO. Total dipole moment (TDM), HOMO-LUMO bandgap energy, and molecular electrostatic potential (MESP) are calculated for the studied structures. TDM found to be increased from 2.584 and 3.083 Debye for Go and PANi/ Teflon to 5.361, 4.208 and 5.839 for GO-Term (PANi/Teflon), GO-Mid (PANi/Teflon) and GO-Term (Teflon/PANi) respectively also band gap energy decreases to 0.347, 0.270 and 0.268 eV respectively. MESP shows that the reactivity is increased for the interaction of the polymer with GO through the oxygen atom in the middle. Obtained results confirmed that the proposed structure of GO/PANi/Teflon could be used in the fabrication of electrochemical devices.