Theoretical Lower Limit of Coercive Field in Ferroelectric Hafnia

Abstract

The high coercive field (Ec) of hafnia-based ferroelectrics presents a major obstacle to their applications. The ferroelectric switching mechanisms in hafnia that dictate Ec, especially those related to domain nucleation in the nucleation-limited-switching (NLS) model and domain-wall motion in the Kolmogorov-Avrami-Ishibashi (KAI) model, have remained elusive. We develop a deep-learning-assisted multiscale approach, incorporating atomistic insights into the critical nucleus, to predict both NLS- and KAI-type coercive fields. The theoretical NLS-type Ec values agree with previous experimental results as well as our own measurements and also exhibit the correct thickness scaling for films between 3 and 20 nm. Combined theoretical and experimental investigations reveal that the giant Ec in hafnia-based ferroelectrics arises from the ultrathin geometry, which confines switching to the NLS mechanism. We predict that the theoretical lower limit for KAI-type Ec is 0.1 MV/cm arising from mobile domain walls. The activation of KAI-type switching to achieve lower Ec is supported by our experimental demonstration of a low coercive field of 1 MV/cm in 60 nm ferroelectric (HfO2)n/(ZrO2)n (n=3 unit cells) superlattices. These findings establish a comprehensive framework for understanding ferroelectric switching in hafnia and highlight the potential of geometry and domain-wall engineering to achieve low-Ec devices. Published by the American Physical Society 2025