Designing lead-free antiferroelectrics for energy storage

• Published in: Nature communications Vol. 8; no. 1; p. 15682
• Main Authors: Xu, Bin, Íñiguez, Jorge, Bellaiche, L.
• Format: Journal Article
• Language: English
• Published: London Nature Publishing Group UK 30.05.2017; Nature Publishing Group; Nature Portfolio
• Subjects: 119/118; 639/301/1034; 639/301/119/996; 639/4077/4079; 639/766/119/2795; ENERGY STORAGE; Humanities and Social Sciences; multidisciplinary; Science; science & technology; Science (multidisciplinary); Solid solutions; Luxembourg
• ISSN: 2041-1723; 2041-1723
• DOI: 10.1038/ncomms15682

Dielectric capacitors, although presenting faster charging/discharging rates and better stability compared with supercapacitors or batteries, are limited in applications due to their low energy density. Antiferroelectric (AFE) compounds, however, show great promise due to their atypical polarization-versus-electric field curves. Here we report our first-principles-based theoretical predictions that Bi 1− x R x FeO 3 systems (R being a lanthanide, Nd in this work) can potentially allow high energy densities (100–150 J cm −3 ) and efficiencies (80–88%) for electric fields that may be within the range of feasibility upon experimental advances (2–3 MV cm −1 ). In addition, a simple model is derived to describe the energy density and efficiency of a general AFE material, providing a framework to assess the effect on the storage properties of variations in doping, electric field magnitude and direction, epitaxial strain, temperature and so on, which can facilitate future search of AFE materials for energy storage. Antiferroelectric capacitors hold great promise for high-power energy storage. Here, through a first-principles-based computational approach, authors find high theoretical energy densities in rare earth substituted bismuth ferrite, and propose a simple model to assess the storage properties of a general antiferroelectric material.