Origin and Reduction of Coercive Fields in ZnO-based Wurtzite Ferroelectrics
Abstract
Wurtzite ferroelectrics offer a route to semiconductor-compatible non-volatile devices, but their large coercive fields (Ec) constrain the operating window between polarization reversal, leakage and dielectric breakdown. Atomically localized and non-classical switching fronts have recently been identified in wurtzite nitrides, yet the microscopic feature that sets the coercive field remains unresolved. Here we use large-scale reactive molecular dynamics, parameterized against first-principles data, to follow field-driven reversal in pristine, Mg-modified and heterostructured ZnO. Reversal proceeds through rugged inversion-boundary filaments in agreement with recent observations in other wurtzite ferroelectrics. We find that the field required for switching is controlled by the advancing filament head, which is a under-coordinated reconstructed inversion-boundary region during the transient switching dynamics with a large field-aligned local polar-order amplitude that is only partially compensated by an oppositely oriented surrounding shell. Controlled strain-only and charge-doping-only perturbations show that charge redistribution lowers the coercive field more effectively than strain because it suppresses this field-setting unscreened local polar order at the filament head, with the combined effect lowering Ec by ∼ 50 \%. Layered ZnO/ZnMgO architectures further create buried nucleation sites and shorten filament propagation lengths. These results connect atomistic switching topology to a materials-design principle for substantially reducing coercive fields in ZnO-based wurtzite ferroelectrics.
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BibTeX
@misc{dhakane2026origin,
title = {{Origin and Reduction of Coercive Fields in ZnO-based Wurtzite Ferroelectrics}},
author = {Abhijeet Dhakane and Alireza Sepehrinezhad and William Prudnick and Jon-Paul Maria and Bobby Sumpter and Adri C. T. van Duin and Kyle P. Kelley and P. Ganesh},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2609.16570},
eprint = {2609.16570},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2609.16570},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Origin and Reduction of Coercive Fields in ZnO-based Wurtzite Ferroelectrics
AU - Abhijeet Dhakane
AU - Alireza Sepehrinezhad
AU - William Prudnick
AU - Jon-Paul Maria
AU - Bobby Sumpter
AU - Adri C. T. van Duin
AU - Kyle P. Kelley
AU - P. Ganesh
PY - 2026
DA - 2026/09/15
PB - arXiv
DO - 10.48550/arxiv.2609.16570
UR - https://arxiv.org/abs/2609.16570
AB - Wurtzite ferroelectrics offer a route to semiconductor-compatible non-volatile devices, but their large coercive fields (E_c) constrain the operating window between polarization reversal, leakage and dielectric breakdown. Atomically localized and non-classical switching fronts have recently been identified in wurtzite nitrides, yet the microscopic feature that sets the coercive field remains unresolved. Here we use large-scale reactive molecular dynamics, parameterized against first-principles data, to follow field-driven reversal in pristine, Mg-modified and heterostructured ZnO. Reversal proceeds through rugged inversion-boundary filaments in agreement with recent observations in other wurtzite ferroelectrics. We find that the field required for switching is controlled by the advancing filament head, which is a under-coordinated reconstructed inversion-boundary region during the transient switching dynamics with a large field-aligned local polar-order amplitude that is only partially compensated by an oppositely oriented surrounding shell. Controlled strain-only and charge-doping-only perturbations show that charge redistribution lowers the coercive field more effectively than strain because it suppresses this field-setting unscreened local polar order at the filament head, with the combined effect lowering E_c by ∼ 50 \%. Layered ZnO/ZnMgO architectures further create buried nucleation sites and shorten filament propagation lengths. These results connect atomistic switching topology to a materials-design principle for substantially reducing coercive fields in ZnO-based wurtzite ferroelectrics.
ER -