A molecular dynamics study of domain switching in BiFeO3 nanofilm under DC electric field

H Nobarani and MA Zaeem, COMPUTATIONAL MATERIALS SCIENCE, 199, 110718 (2021).

DOI: 10.1016/j.commatsci.2021.110718

The performance of ferroelectric materials is deeply rooted in the domain switching process triggered by an applied electric field. To understand the effect of controlling factors on the domain switching characteristics, nanoscale studies are essential. In this work, an atomistic-scale computational framework is developed to study the domain switching process of bismuth ferrite (BiFeO3) nanofilms. Through a series of molecular dynamics simulations, the effects of duration and magnitude of an electric field, domain size and nanofilm thickness on the domain switching behavior are investigated. The evolution of domains under different magnitudes and durations of the applied electric field is studied, and the results of unswitched and switched cases are summarized in a switching map. Analysis of various nanofilms reveals that by increasing the film thickness, the switching time is increased. Furthermore, the nanofilms with different domain sizes and configurations are examined, and the minimum domain size for complete reversal switching is obtained. Our results are helpful to predict and tune the switching process in ferroelectric materials.

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