Ferroelectric/paraelectric superlattices for energy storage

TL;DR

This study uses high-throughput calculations to design ferroelectric/paraelectric superlattices, optimizing their energy storage capabilities and revealing mechanisms behind their performance, offering a promising alternative to traditional antiferroelectric materials.

Contribution

It introduces a computational approach to engineer superlattices for enhanced energy storage, providing insights into design variables affecting performance.

Findings

Optimized PbTiO3/SrTiO3 superlattices show competitive energy density.

Identified key mechanisms for high energy storage efficiency.

Demonstrated the potential of superlattices as artificial antiferroelectrics.

Abstract

The polarization response of antiferroelectrics to electric fields is such that the materials can store large energy densities, which makes them promising candidates for energy storage applications in pulsed-power technologies. However, relatively few materials of this kind are known. Here we consider ferroelectric/paraelectric superlattices as artificial electrostatically-engineered antiferroelectrics. Specifically, using high-throughput second-principles calculations, we engineer PbTiO$_{3}$/SrTiO$_{3}$ superlattices to optimize their energy-storage performance at room temperature (to maximize density and release efficiency) with respect to different design variables (layer thicknesses, epitaxial conditions, stiffness of the dielectric layer). We obtain results competitive with the state-of-the-art antiferroelectric capacitors and reveal the mechanisms responsible for the optimal properties.