Discovering Ferroelectric Plastic (Ionic) Crystals in the Cambridge Structural Database: Database Mining and Computational Assessment
Year: 2023
Type: preprint
Abstract: Hybrid or organic plastic crystals have the potential as lead-free alternatives to conventional inorganic ferroelectrics. These materials are gaining attention for their multiaxial ferroelectricity, above-room-temperature Curie temperatures, and low-temperature synthesis. Here, we report a screening study of the Cambridge Structural Database (CSD) resulting in 55 new candidate plastic and plastic ionic ferroelectric molecular crystals, along with 16 previously reported ferroelectrics. With over 1.2 million entries in the CSD, the screening procedure involved many steps, including considerations of molecular geometry and size, space group, and hydrogen bonding pattern. The spontaneous polarization and electronic band gaps were predicted using density functional theory. 21 of the candidate ferroelectrics have a polarization greater than $10 \mathrm{μC/cm^2}$, out of which nine are reported at room temperature.
Source: arXiv (Cornell University)
Institution: Norwegian University of Life Sciences
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
Funder: Norges Forskningsråd
Awards: G2230720350, G4808546632
OpenAlex ID: W4380680296