Antiferroelectric Phase Diagram Enhancing Energy-Storage Performance by Phase-Field Simulations

Antiferroelectric materials have shown potential applications in energy storage. However, controlling and improving the energy-storage performance in antiferroelectric remain challenging. Here, a domain structure and energy-storage performance diagram for Pb(Zr1–xTix)O3 (x ≤ 0.1) single crystal are investigated via phase-field simulations. Controlling the ratio of domain wall coefficients λ and g can tune the periodicities of the antiferroelectric stripe domain and generate a complicated topological domain. By decreasing the antiferroelectric domain periodicity, one can achieve high recoverable energy-storage density (Wrec = 30.24 J/cm3) with an efficiency of 80.9%. In addition, Pb(Zr1–xTix)O3 (x ≤ 0.1) thin-film system has also been investigated. Positive equiaxial misfit strain significantly enhances recoverable energy-storage density up to 21.96 J/cm3 with an efficiency of 84.9%. Our results offer another train of thought to tune antiferroelectric domain structure, which provides the idea to design high-energy-density materials in experiments.