Mechanisms for collective inversion-symmetry breaking in dabconium perovskite ferroelectrics

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

doi:10.1039/d1tc00619c

Mechanisms for collective inversion-symmetry breaking in dabconium perovskite ferroelectrics

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

Authors

DJW Allen

Dr Nicholas Bristowe nicholas.bristowe@durham.ac.uk
Associate Professor

AL Goodwin

HH -M Yeung

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. -. (2021). Mechanisms for collective inversion-symmetry breaking in dabconium perovskite ferroelectrics. Journal of Materials Chemistry C Materials for optical and electronic devices, 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
Issue	8
Pages	2706-2711
DOI	https://doi.org/10.1039/d1tc00619c