Mechanisms for collective inversion-symmetry breaking in dabconium perovskite ferroelectrics

Allen, DJW; Bristowe, NC; Goodwin, AL; Yeung, HH -M

Abstract

Dabconium hybrid perovskites include a number of recently-discovered ferroelectric phases with large spontaneous polarisations. The origin of ferroelectric response has been rationalised in general terms in the context of hydrogen bonding, covalency, and strain coupling. Here we use a combination of simple theory, Monte Carlo simulations, and density functional theory calculations to assess the ability of these microscopic ingredients—together with the always-present throughspace dipolar coupling—to account for the emergence of polarisation in these particular systems whilst not in other hybrid perovskites. Our key result is that the combination of A-site polarity, preferred orientation along h111i directions, and ferroelastic strain coupling drives precisely the ferroelectric transition observed experimentally. We rationalise the absence of polarisation in many hybrid perovskites, and arrive at a set of design rules for generating FE examples beyond the dabconium family alone.

Citation

Allen, D., Bristowe, N., Goodwin, A., & Yeung, H. .-M. (2021). Mechanisms for collective inversion-symmetry breaking in dabconium perovskite ferroelectrics. Journal of Materials Chemistry C Materials for optical and electronic devices, 2021(8), 2706-2711. https://doi.org/10.1039/d1tc00619c

• Journal Article Type: Article
• Acceptance Date: Feb 16, 2021
• Online Publication Date: Feb 16, 2021
• Publication Date: Feb 28, 2021
• Deposit Date: Feb 16, 2021
• Publicly Available Date: May 20, 2021
• Journal: Journal of Materials Chemistry C Materials for optical and electronic devices
• Print ISSN: 2050-7526
• Electronic ISSN: 2050-7534
• Publisher: Royal Society of Chemistry
• Peer Reviewed: Peer Reviewed
• Volume: 2021
• Issue: 8
• Pages: 2706-2711
• DOI: https://doi.org/10.1039/d1tc00619c
• Public URL: https://durham-repository.worktribe.com/output/1252203