Domain-Wall Mediated Polarization Switching in Ferroelectric AlScN: Strain Relief and Field-Dependent Dynamics

Abstract

While scandium-doped aluminum nitride (AlScN) exhibits robust ferroelectricity and excellent thermal stability, its utility is limited by an exceptionally high coercive field ($E_c$) for polarization switching. Unraveling the atomistic switching dynamics is therefore critical for tailoring $E_c$. Here, we combine density functional theory and machine-learning molecular dynamics to elucidate the polarization switching mechanisms in AlScN over various Sc concentrations and applied electric fields. We find that excessive lattice strain strictly prohibits collective polarization switching, but the pre-existing domain walls relieve strain and lead to a distinct switching dynamics -- dictating a field-dependent switching mechanism. At low electric fields, switching occurs via gradual domain-wall propagation consistent with the Kolmogorov-Avrami-Ishibashi model. In contrast, high fields stimulate additional nucleation, driving a rapid, homogeneous reversal process described by the simultaneous non-linear nucleation and growth model. These findings highlight the critical role of domain-wall dynamics and suggest domain engineering as a viable strategy to tailor coercive fields in AlScN and related ferroelectrics.