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首页> 外文期刊>Physical review >Strain-induced improper ferroelectricity in Ruddlesden-Popper perovskite halides
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Strain-induced improper ferroelectricity in Ruddlesden-Popper perovskite halides

机译：Ruddlesden-Popper钙钛矿卤化物中的应变诱导的不正确铁电

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摘要

Activating multiple symmetry modes and promoting a strong coupling between different modes by strain are indispensable to stabilize a polar ferroelectric (FE) phase from a nonpolar perovskite. Herein, through first-principles calculations, we propose an undiscovered and general avenue to engineering ferroelectricity in photovoltaic perovskites with a Ruddlesden-Popper (RP) structure. It is demonstrated that an experimentally accessible compressive strain can induce an in-plane polarization in RP perovskite halides thin films, resulting in an unusual paraelectric to FE phase transition. The detailed analysis on structure and energy reveals that the unusual FE phase transition in the perovskite halides stems from the strong coupling between strain and antiferrodistortive (AFD) mode. Further calculations show that the strain-AFD coupling-induced ferroelectricity is not only exhibited by perovskite halides but also observed in perovskite sulfides such as Ba_3Zr_2S_7. Moreover, it is found that the strained FE thin film possesses a suitable band gap of 1.6 eV for photovoltaic application. These findings not only unfold a general way to engineering nonpolar-to-polar transition, but also open an avenue to design optimal FE semiconductors for solar cell applications.
机译：激活多种对称模式并通过应变促进不同模式之间的强耦合对于稳定非极性钙钛矿中的极性铁电（FE）相必不可少。在此，通过第一性原理计算，我们提出了具有Ruddlesden-Popper（RP）结构的光伏钙钛矿中工程铁电的一种未被发现的通用途径。结果表明，实验上可达到的压缩应变可以在RP钙钛矿卤化物薄膜中引起面内极化，从而导致异常的顺电向FE相变。对结构和能量的详细分析表明，钙钛矿卤化物中不寻常的FE相变起因于应变和反铁畸变（AFD）模式之间的强耦合。进一步的计算表明，应变-AFD耦合诱导的铁电不仅由钙钛矿卤化物表现出，而且在钙钛矿硫化物如Ba_3Zr_2S_7中也观察到。此外，发现应变的FE薄膜具有适合光伏应用的1.6eV的带隙。这些发现不仅展现了工程化非极性到极性过渡的一般方法，而且为设计用于太阳能电池应用的最佳FE半导体开辟了道路。

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  • 来源
    《Physical review》 |2017年第14期|144110.1-144110.8|共8页
  • 作者

    Yajun Zhang; M. P. K. Sahoo; Takahiro Shimada; Takayuki Kitamura; Jie Wang;

  • 作者单位

    Department of Engineering Mechanics, School of Aeronautics and Astronautics, Zhejiang University, Zheda Road 38, Hangzhou 310027, China ,Key Laboratory of Soft Machines and Smart Devices of Zhejiang Province, Zhejiang University, Zheda Road 38, Hangzhou 310027, China;

    Department of Engineering Mechanics, School of Aeronautics and Astronautics, Zhejiang University, Zheda Road 38, Hangzhou 310027, China ,Department of Physics, RGUKT HIT, Nuzvid Campus, Andhra Pradesh, India;

    Department of Mechanical Engineering and Science, Kyoto University, Nishikyo-ku, Kyoto 615-8540, Japan;

    Department of Mechanical Engineering and Science, Kyoto University, Nishikyo-ku, Kyoto 615-8540, Japan;

    Department of Engineering Mechanics, School of Aeronautics and Astronautics, Zhejiang University, Zheda Road 38, Hangzhou 310027, China ,Key Laboratory of Soft Machines and Smart Devices of Zhejiang Province, Zhejiang University, Zheda Road 38, Hangzhou 310027, China;

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