Skip to main content

Research Repository

Advanced Search

Mechanisms for collective inversion-symmetry breaking in dabconium perovskite ferroelectrics

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

Mechanisms for collective inversion-symmetry breaking in dabconium perovskite ferroelectrics Thumbnail


Authors

DJW Allen

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

Files







You might also like



Downloadable Citations