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Open AccessArticle

Ab Initio Study of Ferroelectric Critical Size of SnTe Low-Dimensional Nanostructures

1
Department of Mechanical Engineering and Science, Kyoto University, Nishikyo-ku, Kyoto 615-8540, Japan
2
Materials Genome Institute, Shanghai University, Shanghai Materials Genome Institute, Shanghai 200444, China
3
Department of Engineering Mechanics & Key Laboratory of Soft Machines and Smart Devices of Zhejiang Province, School of Aeronautics and Astronautics, Zhejiang University, Hangzhou 310027, China
*
Author to whom correspondence should be addressed.
Nanomaterials 2020, 10(4), 732; https://doi.org/10.3390/nano10040732
Received: 12 February 2020 / Revised: 3 April 2020 / Accepted: 8 April 2020 / Published: 11 April 2020
(This article belongs to the Special Issue Computational Quantum Physics and Chemistry of Nanomaterials)
Beyond a ferroelectric critical thickness of several nanometers existed in conventional ferroelectric perovskite oxides, ferroelectricity in ultimately thin dimensions was recently discovered in SnTe monolayers. This discovery suggests the possibility that SnTe can sustain ferroelectricity during further low-dimensional miniaturization. Here, we investigate a ferroelectric critical size of low-dimensional SnTe nanostructures such as nanoribbons (1D) and nanoflakes (0D) using first-principle density-functional theory calculations. We demonstrate that the smallest (one-unit-cell width) SnTe nanoribbon can sustain ferroelectricity and there is no ferroelectric critical size in the SnTe nanoribbons. On the other hand, the SnTe nanoflakes form a vortex of polarization and lose their toroidal ferroelectricity below the surface area of 4 × 4 unit cells (about 25 Å on one side). We also reveal the atomic and electronic mechanism of the absence or presence of critical size in SnTe low-dimensional nanostructures. Our result provides an insight into intrinsic ferroelectric critical size for low-dimensional chalcogenide layered materials. View Full-Text
Keywords: ferroelectricity; SnTe; nanoribbon; nanoflakes; critical size; density-functional theory ferroelectricity; SnTe; nanoribbon; nanoflakes; critical size; density-functional theory
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MDPI and ACS Style

Shimada, T.; Minaguro, K.; Xu, T.; Wang, J.; Kitamura, T. Ab Initio Study of Ferroelectric Critical Size of SnTe Low-Dimensional Nanostructures. Nanomaterials 2020, 10, 732.

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