Flexoelectric and Elastic Properties of SrZrS3

Piezoelectric materials couple strain to electric polarization and are widely used in actuating, sensing, and energy harvesting applications. But good piezoelectrics are relatively rare. A promising class of materials that might replace piezoelectricss in certain applications are flexoelectric materials, coupling strain gradients to electric polarization. However, understanding correlation of flexoelectricity with other material properties, or how to create materials with high flexoelectric coefficients, is still an active field of research. Through first principles computational approaches, we attempt to understand the relationship between flexoelectricity and structural distortions in SrZrS3, and build rules of thumb towards designing materials with large flexoelectric coefficients. We use our findings, combined with analysis of thermal and elastic properties of SrZrS3, to inform the design of an energy harvesting composite bilayer beam. Additionally, we investigate the relationship between flexoelectricity and photovoltaic properties in SrZrS3, for potential solar energy harvesting applications.