Ferroelectric Switching in ZnO/Zn1-xMgxO Heterostructures: Atomistic Insights into Interfacial Coupling and Layer Architecture
Abstract
Ferroelectric switching in heterostructures couples composition, layer topology, temperature, and interfacial boundary conditions. ReaxFF molecular dynamics isolates these variables in ZnO/ Zn1- xMgxO/ZnO and Zn1-xMgxO/ZnO/ Zn1-xMgxO stacks. Within pristine, initially single-domain models, coupling to switchable Zn1-xMgxO reduces the applied field required to reverse ZnO by up to fivefold. Temperature generally lowers the coercive field, whereas Mg concentration produces a nonmonotonic response. At equal ZnO and Zn1-xMgxO (ZMO) proportions, structures with ZnO at the center switch at lower fields than those with ZMO at the center at all four temperatures examined, demonstrating a topology-dependent response. Layer-resolved trajectories reveal topology-dependent switching sequences with direction-dependent redistribution of normal stress near the heterointerfaces, consistent with a stress-assisted cooperative pathway. Limiting MgO-containing structures exhibit sequential multilevel switching or low-polarity trapping, depending on thickness and temperature. Fixed-charge atomistic simulations complement previous continuum descriptions by resolving structural, energetic, and local stress evolution under a common applied field. TEM and STEM-EDS observations provide experimental structural context for the modeled architectures. Together, the results establish layer topology and interfacial mechanical confinement as design variables for wurtzite ferroelectric heterostructures.
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BibTeX
@misc{sepehrinezhad2026ferroelectric,
title = {{Ferroelectric Switching in ZnO/Zn1-xMgxO Heterostructures: Atomistic Insights into Interfacial Coupling and Layer Architecture}},
author = {Alireza Sepehrinezhad and Ali Mohammadi Dinani and Ece Gunay and Elizabeth C. Dickey and Jon-Paul Maria and Susan Trolier-McKinstry and Adri C. T. van Duin},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2609.31480},
eprint = {2609.31480},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2609.31480},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Ferroelectric Switching in ZnO/Zn1-xMgxO Heterostructures: Atomistic Insights into Interfacial Coupling and Layer Architecture
AU - Alireza Sepehrinezhad
AU - Ali Mohammadi Dinani
AU - Ece Gunay
AU - Elizabeth C. Dickey
AU - Jon-Paul Maria
AU - Susan Trolier-McKinstry
AU - Adri C. T. van Duin
PY - 2026
DA - 2026/09/25
PB - arXiv
DO - 10.48550/arxiv.2609.31480
UR - https://arxiv.org/abs/2609.31480
AB - Ferroelectric switching in heterostructures couples composition, layer topology, temperature, and interfacial boundary conditions. ReaxFF molecular dynamics isolates these variables in ZnO/ Zn1- xMgxO/ZnO and Zn1-xMgxO/ZnO/ Zn1-xMgxO stacks. Within pristine, initially single-domain models, coupling to switchable Zn1-xMgxO reduces the applied field required to reverse ZnO by up to fivefold. Temperature generally lowers the coercive field, whereas Mg concentration produces a nonmonotonic response. At equal ZnO and Zn1-xMgxO (ZMO) proportions, structures with ZnO at the center switch at lower fields than those with ZMO at the center at all four temperatures examined, demonstrating a topology-dependent response. Layer-resolved trajectories reveal topology-dependent switching sequences with direction-dependent redistribution of normal stress near the heterointerfaces, consistent with a stress-assisted cooperative pathway. Limiting MgO-containing structures exhibit sequential multilevel switching or low-polarity trapping, depending on thickness and temperature. Fixed-charge atomistic simulations complement previous continuum descriptions by resolving structural, energetic, and local stress evolution under a common applied field. TEM and STEM-EDS observations provide experimental structural context for the modeled architectures. Together, the results establish layer topology and interfacial mechanical confinement as design variables for wurtzite ferroelectric heterostructures.
ER -