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

V Boddu and P Steinmann, ARCHIVE OF APPLIED MECHANICS, 89, 1171-1181 (2019).

DOI: 10.1007/s00419-019-01522-3

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 BaTiO3 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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