Doping Graphene with Ferroelectric β-PVDF Polymer Film: Density Functional Theory Calculation and Molecular Dynamics Simulation

International audienceGraphene is a promising channel material for field-effect transistors and non-volatile memories owing to its high carrier mobility, but its zero band gap hampers the realization of such carbon-based devices. Doping graphene with a thin-film deposition of ferroelectric polymer such as polyvinylidene fluoride (PVDF) has been suggested as a solution to increase their ON/OFF ratio, but the origin of the amplified resistance switching in this PVDF/graphene-based device is still unclear. As a step to better understanding the mechanism at the molecular level, we herein carry out density functional theory calculations on the doping characteristics of a PVDF thin film on a single-layer graphene as a function of the polarization direction of PVDF and relate it to the carrier concentration and the resistance states of the graphene channel. From this, we propose a new architecture for the PVDF/graphene-based field-effect transistors and non-volatile memories. Since the β-phase is the only PVDF phase whose permanent polarization can make it useful for ferroelectric applications, we carry out molecular dynamics (MD) simulations to confirm the formation of β-like phases from amorphous PVDF under a shear stress often applied during device fabrication