Design, synthesis and exploration of antiferroelectrics as future energy storage materials

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The move to renewable energy has increased the need for energy storage solutions. Antiferroelectrics (AFEs), with non-polar ground states, undergo phase transitions to polar (ferroelectric) phases in an electric field. This phase transition, and the associated "double hysteresis loop" allows them to maximise the energy stored in capacitors. Their use is limited because relatively few materials undergo this phase transition (in low electric fields), and because the best-known AFEs contains lead. This project will investigate the antipolar - polar phase transition and how to optimise AFE device properties, enabling the preparation of new, safe AFEs for energy storage applications.This interdisciplinary project will make use of both computation (density functional theory) and experiment (materials synthesis, structural and properties measurements) and consists of four themes:1) Density Functional Theory simulations to identify antiferroelectric phases with metastable polar states low in energy.2) Results from this first strand will form synthetic targets. Samples will be synthesised by solid state reactions and structural characterisation will be carried out by diffraction and microscopy.3) Property measurements will be performed with collaborators on promising antiferroelectric candidates.4) Investigation of the phase transition, noting the switching field, in-situ structural work where possible, and computational work to consider transition mechanisms.