論文

査読有り
2017年10月

Strain-induced improper ferroelectricity in Ruddlesden-Popper perovskite halides

PHYSICAL REVIEW B
  • Yajun Zhang
  • ,
  • M. P. K. Sahoo
  • ,
  • Takahiro Shimada
  • ,
  • Takayuki Kitamura
  • ,
  • Jie Wang

96
14
開始ページ
144110
終了ページ
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1103/PhysRevB.96.144110
出版者・発行元
AMER PHYSICAL SOC

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 Ba3Zr2S7. 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.

リンク情報
DOI
https://doi.org/10.1103/PhysRevB.96.144110
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000413275400002&DestApp=WOS_CPL
ID情報
  • DOI : 10.1103/PhysRevB.96.144110
  • ISSN : 2469-9950
  • eISSN : 2469-9969
  • Web of Science ID : WOS:000413275400002

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