中国物理B ›› 2023, Vol. 32 ›› Issue (3): 37701-037701.doi: 10.1088/1674-1056/ac7f8e

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Ferroelectricity induced by the absorption of water molecules on double helix SnIP

Dan Liu(刘聃)†, Ran Wei(魏冉), Lin Han(韩琳), Chen Zhu(朱琛), and Shuai Dong(董帅)   

  1. School of Physics, Southeast University, Nanjing 211189, China
  • 收稿日期:2022-05-06 修回日期:2022-07-06 接受日期:2022-07-08 出版日期:2023-02-14 发布日期:2023-02-21
  • 通讯作者: Dan Liu E-mail:liudan2@seu.edu.cn
  • 基金资助:
    Project supported by the Natural Science Foundation of Jiangsu Province, China (Grant No. BK20210198), the National Natural Science Foundation of China (Grant No. 12204095), the Fundamental Research Funds for the Central Universities (Grant No. 2242022R10197), and the National Natural Science Foundation of China (Grant No. 11834002). Computational Resources for Most Calculations have been Provided by the Michigan State University High Performance Computing Center.

Ferroelectricity induced by the absorption of water molecules on double helix SnIP

Dan Liu(刘聃)†, Ran Wei(魏冉), Lin Han(韩琳), Chen Zhu(朱琛), and Shuai Dong(董帅)   

  1. School of Physics, Southeast University, Nanjing 211189, China
  • Received:2022-05-06 Revised:2022-07-06 Accepted:2022-07-08 Online:2023-02-14 Published:2023-02-21
  • Contact: Dan Liu E-mail:liudan2@seu.edu.cn
  • Supported by:
    Project supported by the Natural Science Foundation of Jiangsu Province, China (Grant No. BK20210198), the National Natural Science Foundation of China (Grant No. 12204095), the Fundamental Research Funds for the Central Universities (Grant No. 2242022R10197), and the National Natural Science Foundation of China (Grant No. 11834002). Computational Resources for Most Calculations have been Provided by the Michigan State University High Performance Computing Center.

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摘要： We study the ferroelectricity in a one-dimensional (1D) system composed of a double helix SnIP with absorbing water molecules. Our ab initio calculations reveal two factors that are critical to the electrical polarization. The first one is the orientation of polarized water molecules staying in the R2 region of SnIP. The second one is the displacement of I atom which roots from subtle interaction with absorbed water molecules. A reasonable scenario of polarization flipping is proposed in this study. In the scenario, the water molecule is rolling-up with keeping the magnitude of its electrical dipole and changing its direction, meanwhile, the displacement of I atoms is also reversed. Highly tunable polarization can be achieved by applying strain, with 26.5% of polarization enhancement by applying tensile strain, with only 4% degradation is observed with 4% compressive strain. Finally, the direct band gap is also found to be correlated with strain.

关键词: ferroelectricity, one-dimensional double helix, electrical polarization, density functional theory

Abstract: We study the ferroelectricity in a one-dimensional (1D) system composed of a double helix SnIP with absorbing water molecules. Our ab initio calculations reveal two factors that are critical to the electrical polarization. The first one is the orientation of polarized water molecules staying in the R2 region of SnIP. The second one is the displacement of I atom which roots from subtle interaction with absorbed water molecules. A reasonable scenario of polarization flipping is proposed in this study. In the scenario, the water molecule is rolling-up with keeping the magnitude of its electrical dipole and changing its direction, meanwhile, the displacement of I atoms is also reversed. Highly tunable polarization can be achieved by applying strain, with 26.5% of polarization enhancement by applying tensile strain, with only 4% degradation is observed with 4% compressive strain. Finally, the direct band gap is also found to be correlated with strain.

Key words: ferroelectricity, one-dimensional double helix, electrical polarization, density functional theory

中图分类号:  (Ferroelectricity and antiferroelectricity)

  • 77.80.-e
77.84.-s (Dielectric, piezoelectric, ferroelectric, and antiferroelectric materials) 73.22.-f (Electronic structure of nanoscale materials and related systems)