Effect of grain size and grain boundary on the energy storage performance of polycrystalline ferroelectrics

Dielectric capacitors based on polycrystalline ferroelectrics have attracted much attention due to their significant power density and fast charge–discharge speed. The energy storage performance of polycrystalline ferroelectrics is highly dependent on the grain size and grain boundary. Here, the effect of grain size and grain boundary on the domain structures and polarization–electric field (P–E) hysteresis loops of polycrystalline ferroelectrics are investigated by using a phase-field model based on the time dependent Ginzburg–Landau (TDGL) equation. It is found that the depolarization field in the grain boundary induces the vortex domain when the grain size is reduced or the grain boundary thickness increases in certain extent, resulting in slender P–E loops, which contributes to an improvement in the energy storage efficiency and density. However, as the grain size further decreases or the grain boundary thickness further increases, the energy storage density decreases, which is attributed to the concurrent reduction in both the remnant and saturation polarizations. This study provides a considerable insight for optimizing the energy storage performance by carefully adjusting the grain size and grain boundary thickness in polycrystalline ferroelectrics.