Abstract
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 Bi1−xRxFeO3 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.
Highlights
Dielectric capacitors, presenting faster charging/discharging rates and better stability compared with supercapacitors or batteries, are limited in applications due to their low energy density
Continued efforts are being devoted to find materials with high energy density, and antiferroelectrics (AFEs) are promising because of their characteristic polarization–electric field (P–E) double hysteresis loops schematized in Fig. 1a
Attention is paid to environmentally friendly lead-free systems8–11, such asc0a.9n118rLeaac0.h02Bena0e.r0g58y2(dTei0n.9s7itZiers0.0o3)fO1354(BJ NcmLBÀT3Z)(rerfe.la1x0o)r, comparable to good electrochemical supercapacitors12. The performance of these films relies on the coexistence of ferroelectric/antiferroelectric (FE/AFE) phases near the morphotropic phase boundary, which is sensitive to changes in composition and temperature
Summary
Dielectric capacitors, presenting faster charging/discharging rates and better stability compared with supercapacitors or batteries, are limited in applications due to their low energy density. We use first-principles-based simulation methods to investigate the energy-storage properties of a lead-free material, that is, Bi1 À xNdxFeO3 (BNFO), which is representative of the family of rare-earth substituted BiFeO3 (BFO) systems.
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