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Ferroelectric Origin and Distortion Modes in Doped BiFeO <sub>3</sub> by Crystallography Approach

DOI:10.2139/ssrn.3310171 期刊:SSRN Electronic Journal 出版年份:2019 更新时间:2025-09-23 15:22:29
摘要: There are conflicts about the ferroelectric origin and the relationship of two distortion modes, namely, the ferroelectric (FE) mode and antiferrodistortive (AFD) mode. Here the two distortion modes and enhanced ferroelectric properties (Pr=89.5 μC cm-2) are observed in BiFeO3 thin films doped with small radius Mg2+ (A-site) deposited on (111) Pt/Ti/SiO2/Si substrates by a sol-gel method, the relationship of the two distortion modes turns from cooperative to competitive as the FE mode strengthens. A new explanation of ferroelectric origin and distortion modes in doped BiFeO3 by the Defect Dipoles Driven Distortions Theory (abbreviate DDD) from crystallography is reported. Meanwhile, the crystal structure regulation mechanism of doped BiFeO3 thin films with substantially enhanced ferroelectric properties is also put forward. The distances of the positive and negative charge center in [FeO6] octahedrons evidently increase by Mg2+ doping compared with that in the Bi0.9Sm0.1Fe0.95Mn0.05O3 (BSFMO). The change of distances is contributed to the law of the atomic migration from the move of oxygen vacancies and the attraction of defect dipoles. A positive effect on ferroelectric properties of the appropriate increase in oxygen vacancies is explored, which is explained by "the probability of possible position that oxygen vacancies occurred" and "the relationship between the leakage current and the overlapping oxygen positions". The potential structure and more suitable doping ions are successfully predicted by the crystal structure regulation mechanism. In addition, it brings a new direction for the search of other structure regulation ions so as to realize the perfect ferroelectric properties for practical application, which will become an important beginning of ferroelectric materials design.
作者: Xiang Wei,Haifeng Li,Hao Zhu,Wenjun Luo,Xialin Yi,Yubo Wu,Dongdong Deng,Lu Zheng,Xinrong Lei,Gang He,RongZhou Gong
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To investigate the ferroelectric origin and the relationship between ferroelectric (FE) and antiferrodistortive (AFD) distortion modes in doped BiFeO3 thin films, and to propose a new theory (Defect Dipoles Driven Distortions Theory) for explaining these phenomena and enhancing ferroelectric properties.

The research demonstrates enhanced ferroelectric properties in Mg-doped BiFeO3 thin films, with a structural transition from R3c to R3m space group. The Defect Dipoles Driven Distortions Theory successfully explains the ferroelectric origin and the competitive relationship between FE and AFD modes. The findings provide a foundation for material design in ferroelectric applications, suggesting further exploration of doping ions and structural mechanisms.

The study is limited to specific doping ions (Mg2+, Sm3+, Mn3+) and thin film deposition methods; it may not generalize to other materials or conditions. Potential optimizations include exploring a wider range of doping elements and deposition techniques.

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