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On the emergence of out-of-plane ferroelectricity in ultrathin films

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Abstract

The presence of a spontaneous and switchable polarization is the defining property of a ferroelectric material. Such materials are indispensable in a countless number of industrial and scientific applications. Furthermore, the enhancement of ferroelectric property at reduced dimensions is crucial for continuous advancement in nanoelectronic applications. In this work, we investigate the onset of out-of-plane ferroelectricity in open-circuited stress-free BaTiO\(_3\) ultrathin films by performing molecular dynamics simulations using the core–shell model potential. In doing so, we try to obtain electric polarization hysteresis loops using an appropriate range of external electric loading. It is found that out-of-plane ferroelectricity is suppressed in ultrathin films with thickness 10 or less than 10 unit cells, indicating that there exists a critical thickness for the emergence of out-of-plane ferroelectricity in ultrathin films. It is also found that the ultrathin films exhibit asymmetrical hysteresis loops slightly above the critical thickness.

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Notes

  1. For the simulations at higher temperature (\(>100\) K), additional care should be taken. In order to mitigate the risk of periodic images along the Z-direction interact with each other one could: a) visualize the motion of atoms using tools such as OVITO, and/or b) at each time step (or after every n time steps), perform a check that the atoms are within a certain region of the simulation box so as to make sure that the periodic images along the Z-direction do not interact with each other.

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Acknowledgements

Both the authors would like to thank the German Research Foundation (DFG) for the financial support of this project under the research group Project FOR 1509 Ferroic Functional Materials. The second author also gratefully acknowledges the support by the Cluster of Excellence Engineering of Advanced Materials, Research Area A3.

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  1. Chair of Applied Mechanics, Friedrich-Alexander-Universität Erlangen-Nürnberg, Egerlandstr. 5, 91058, Erlangen, Germany

    Vishal Boddu & Paul Steinmann

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  1. Vishal Boddu
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Correspondence to Vishal Boddu.

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Boddu, V., Steinmann, P. On the emergence of out-of-plane ferroelectricity in ultrathin films. Arch Appl Mech 89, 1171–1181 (2019). https://doi.org/10.1007/s00419-019-01522-3

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