Abstract
The dynamic behavior of ferroelectric domain walls (DWs), particularly both 90° and 180° DWs, is crucial for high-performance HfO2-based ferroelectric devices. However, fundamentally understanding DW dynamics is challenging because the role of 90° DWs and their interplay with 180° DWs in ferroelectric switching remains elusive in HfO2-based ferroelectrics. Here, we employ phase-field simulations to investigate the dynamics of domain and DW in epitaxial Hf0.5Zr0.5O2 thin films with the coexistence of 90° and 180° DWs. It indicates that the threshold voltage for 90° DW migration is much higher than that for 180° DW owing to the higher migration energy barrier for the former. 90° DWs play a complex dual role in ferroelectric switching: they lower the nucleation voltage by serving as preferential nucleation sites for 180° domain switching, while simultaneously impeding the propagation of 180° DWs due to their high migration energy barrier. Furthermore, 90° DWs guide the switching pathway of nascent 180° domains around ferroelastic domains to avoid the formation of unstable charged DWs. These findings provide a fundamental mesoscale understanding of competitive and synergistic mechanisms between 90° and 180° DWs in ferroelectric switching, offering guidance for precise manipulation of DWs to optimize the performance of HfO2-based ferroelectric memories.
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Data availability
The data that support the findings of this study are available from the corresponding author upon reasonable request.
Code availability
The phase-field simulations are performed using the software package Mu-PRO (www.mupro.co).
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Acknowledgements
This work was supported by the National Key Research and Development Program of China (Grant No. 2024YFA1208603), the Basic Research Program of Natural Science Foundation of Shaanxi Province (Grant No. 2024JC-YBMS-417), the Scientific Research Innovation Capability Support Project for Young Faculty (Grant No. ZYGXQNJSKYCXNLZCXM-M22), State Key Laboratory of New Ceramic and Fine Processing Tsinghua University (Grant No. KFZD202302), and Xidian University Specially Funded Project for Interdisciplinary Exploration (Grant No. TZJHF202517), and Hetao Shenzhen-Hong Kong Science and Technology Innovation Cooperation Zone Project (No.HZQSWS-KCCYB-2024016).
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R.-C.P. and M.L. conceived and supervised the project. S.W. performed the phase-field simulations. R.-C.P. and S.W. wrote the main manuscript with feedback from X.C., Y.Z., and M.L. All authors reviewed the manuscript.
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Wen, S., Peng, RC., Cheng, X. et al. The dual role of 90° domain walls in ferroelectric switching of Hf0.5Zr0.5O2 thin films: Insights from phase-field simulations. npj Comput Mater (2026). https://doi.org/10.1038/s41524-026-02028-7
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DOI: https://doi.org/10.1038/s41524-026-02028-7
