Mechanisms for collective inversion-symmetry breaking in dabconium perovskite ferroelectrics.
| Autor: | Allen DJW; Department of Chemistry, University of Oxford, Inorganic Chemistry Laboratory South Parks Road Oxford OX1 3QR UK andrew.goodwin@chem.ox.ac.uk +44 (0)1865 272137., Bristowe NC; Centre for Materials Physics, Durham University South Road Durham DH1 3LE UK., Goodwin AL; Department of Chemistry, University of Oxford, Inorganic Chemistry Laboratory South Parks Road Oxford OX1 3QR UK andrew.goodwin@chem.ox.ac.uk +44 (0)1865 272137., Yeung HH; Department of Chemistry, University of Oxford, Inorganic Chemistry Laboratory South Parks Road Oxford OX1 3QR UK andrew.goodwin@chem.ox.ac.uk +44 (0)1865 272137.; School of Chemistry, University of Birmingham Edgbaston Birmingham B15 2TT UK h.yeung@bham.ac.uk. |
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| Jazyk: | angličtina |
| Zdroj: | Journal of materials chemistry. C [J Mater Chem C Mater] 2021 Feb 16; Vol. 9 (8), pp. 2706-2711. Date of Electronic Publication: 2021 Feb 16 (Print Publication: 2021). |
| DOI: | 10.1039/d1tc00619c |
| Abstrakt: | 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 through-space 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 〈111〉 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. Competing Interests: There are no conflicts to declare. (This journal is © The Royal Society of Chemistry.) |
| Databáze: | MEDLINE |
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