Model for Charge Transport in Ferroelectric Nanocomposite Film

This paper describes 3D particle-in-cell simulation of charge injection and transport through nanocomposite film comprised of ferroelectric ceramic nanofillers in an amorphous polymer matrix and/or semicrystalline ferroelectric polymer with varying degrees of crystallinity. The classical electrical double layer model for a monopolar core is extended to represent the nanofiller/nanocrystallite by replacing it with a dipolar core. Charge injection at the electrodes assumes metal-polymer Schottky emission at low to moderate fields and Fowler-Nordheim tunneling at high fields. Injected particles propagate via field-dependent Poole-Frenkel mobility. The simulation algorithm uses a boundary integral equation method for solution of the Poisson equation coupled with a second-order predictor-corrector scheme for robust time integration of the equations of motion. The stability criterion of the explicit algorithm conforms to the Courant-Friedrichs-Levy limit assuring robust and rapid convergence. Simulation results for BaTiO3 nanofiller in amorphous polymer matrix and semicrystalline PVDF with varying degrees of crystallinity indicate that charge transport behavior depends on nanoparticle polarization with antiparallel orientation showing the highest conduction and therefore the lowest level of charge trapping in the interaction zone. Charge attachment to nanofillers and nanocrystallites increases with vol% loading or degree of crystallinity and saturates at 30–40 vol% for the set of simulation parameters