Polarization switching of HfO2 ferroelectric in bulk and electrode/ferroelectric/electrode heterostructure
Abstract HfO2-based ferroelectric films are of great potential for the application of non-volatile information storage. In this paper, to understand the polarization switching properties of ferroelectric HfO2, the 180° polarization switching of HfO2 film in the uniform polarization reversal and doma...
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2025-05-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-025-01633-2 |
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| author | Xinpeng Mu Yao Wu Binjian Zeng Jie Jiang Yichun Zhou Lu Yin Min Liao Qiong Yang |
| author_facet | Xinpeng Mu Yao Wu Binjian Zeng Jie Jiang Yichun Zhou Lu Yin Min Liao Qiong Yang |
| author_sort | Xinpeng Mu |
| collection | DOAJ |
| description | Abstract HfO2-based ferroelectric films are of great potential for the application of non-volatile information storage. In this paper, to understand the polarization switching properties of ferroelectric HfO2, the 180° polarization switching of HfO2 film in the uniform polarization reversal and domain evolution are studied in both bulk form and Ni/HfO2/Ni heterostructure based on the climbing image nudged elastic band (CI-NEB) simulation. It is found that the polarization reversal pathway with O atoms not shifting through the Hf-atomic planes has higher domain nucleation energy barrier due to the induced high energy domain wall (DW) but lower DW migration energy barrier, which is contrary to the pathway with O atoms shifting through the Hf-atomic planes. However, the interface effect of heterostructure considerably lower the energy barrier for the latter pathway in both uniform polarization reversal and DW migration. This indicates that both types of pathways may be possible and synergistically determine the polarization switching mechanism of HfO2 ferroelectric. |
| format | Article |
| id | doaj-art-1a792ac38d88479cb7d6e1de0e52cfaa |
| institution | OA Journals |
| issn | 2057-3960 |
| language | English |
| publishDate | 2025-05-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | npj Computational Materials |
| spelling | doaj-art-1a792ac38d88479cb7d6e1de0e52cfaa2025-08-20T02:30:42ZengNature Portfolionpj Computational Materials2057-39602025-05-011111810.1038/s41524-025-01633-2Polarization switching of HfO2 ferroelectric in bulk and electrode/ferroelectric/electrode heterostructureXinpeng Mu0Yao Wu1Binjian Zeng2Jie Jiang3Yichun Zhou4Lu Yin5Min Liao6Qiong Yang7Hunan Provincial Key Laboratory of Thin Film Materials and Devices, School of Materials Science and Engineering, Xiangtan UniversityHunan Provincial Key Laboratory of Thin Film Materials and Devices, School of Materials Science and Engineering, Xiangtan UniversityHunan Provincial Key Laboratory of Thin Film Materials and Devices, School of Materials Science and Engineering, Xiangtan UniversityHunan Provincial Key Laboratory of Thin Film Materials and Devices, School of Materials Science and Engineering, Xiangtan UniversityHunan Provincial Key Laboratory of Thin Film Materials and Devices, School of Materials Science and Engineering, Xiangtan UniversityHunan Provincial Key Laboratory of Thin Film Materials and Devices, School of Materials Science and Engineering, Xiangtan UniversityHunan Provincial Key Laboratory of Thin Film Materials and Devices, School of Materials Science and Engineering, Xiangtan UniversityHunan Provincial Key Laboratory of Thin Film Materials and Devices, School of Materials Science and Engineering, Xiangtan UniversityAbstract HfO2-based ferroelectric films are of great potential for the application of non-volatile information storage. In this paper, to understand the polarization switching properties of ferroelectric HfO2, the 180° polarization switching of HfO2 film in the uniform polarization reversal and domain evolution are studied in both bulk form and Ni/HfO2/Ni heterostructure based on the climbing image nudged elastic band (CI-NEB) simulation. It is found that the polarization reversal pathway with O atoms not shifting through the Hf-atomic planes has higher domain nucleation energy barrier due to the induced high energy domain wall (DW) but lower DW migration energy barrier, which is contrary to the pathway with O atoms shifting through the Hf-atomic planes. However, the interface effect of heterostructure considerably lower the energy barrier for the latter pathway in both uniform polarization reversal and DW migration. This indicates that both types of pathways may be possible and synergistically determine the polarization switching mechanism of HfO2 ferroelectric.https://doi.org/10.1038/s41524-025-01633-2 |
| spellingShingle | Xinpeng Mu Yao Wu Binjian Zeng Jie Jiang Yichun Zhou Lu Yin Min Liao Qiong Yang Polarization switching of HfO2 ferroelectric in bulk and electrode/ferroelectric/electrode heterostructure npj Computational Materials |
| title | Polarization switching of HfO2 ferroelectric in bulk and electrode/ferroelectric/electrode heterostructure |
| title_full | Polarization switching of HfO2 ferroelectric in bulk and electrode/ferroelectric/electrode heterostructure |
| title_fullStr | Polarization switching of HfO2 ferroelectric in bulk and electrode/ferroelectric/electrode heterostructure |
| title_full_unstemmed | Polarization switching of HfO2 ferroelectric in bulk and electrode/ferroelectric/electrode heterostructure |
| title_short | Polarization switching of HfO2 ferroelectric in bulk and electrode/ferroelectric/electrode heterostructure |
| title_sort | polarization switching of hfo2 ferroelectric in bulk and electrode ferroelectric electrode heterostructure |
| url | https://doi.org/10.1038/s41524-025-01633-2 |
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