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Research Article | Open Access

Extraordinary piezoelectric effect induced in two-dimensional rare earth monochalcogenides via reducing system dimensionality

Neveen I. Atallaha, Maged El-Kemarya( ), Fabien Pascaleb, Khaled E. El-Kelanya( )
Institute of Nanoscience and Nanotechnology, Kafrelsheikh University, 33516, Kafr el-skiekh, Egypt
Université de Lorraine - Nancy, CNRS, Laboratoire de Physique et Chimie Théoriques, UMR 7019, Vandoeuvre-les-Nancy, France

Peer review under responsibility of The Chinese Ceramic Society.

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Abstract

Piezoelectricity is pivotal for applications in micro/nanoelectromechanical systems (MEMS/NEMS). Inducing such a property in 2D systems via the reduction of the dimensionality of their corresponding 3D bulk is here explored. Based on DFT theory and Gaussian-type-localized basis sets, the structural, electronic, mechanical, and piezoelectric properties of both 3D and 2D rare earth monochalcogenides RmX (Rm = Tm, Yb, Lu, and X = S, Se, Te) are investigated using the CRYSTAL code. Most intriguingly, the 2D LuX compounds display a buckled structure, where the Lu and X atoms protrude from the monolayer surface leading to an additional out-of-plane piezoelectric effect; (e31 = 2104.84, 1770.28, 1689.79 pC/m, and d31 = 56.37, 49.76, and 147.90 pm/V for LuS, LuSe, and LuTe, respectively). Such piezoelectric response is two orders of magnitude larger than the one of recently reported 2D ferroelectric MXenes, and is nearly thirty times larger than the commonly used AlN and GaN bulk structures. Furthermore, the reduced elastic constants obtained, when compared to other 2D materials, confirm the flexibility and softness of the considered 2D systems.

Keywords

2D materialsDFTPiezoelectric effectRare earth monochalcogenidesGaussian basisCRYSTAL codeMEMS/NEMS

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Journal of Materiomics
Volume 9 Issue 1,
January 2023
Pages 72-81
DOI: 10.1016/j.jmat.2022.09.002
Cite this article:
Atallah NI, El-Kemary M, Pascale F, et al. Extraordinary piezoelectric effect induced in two-dimensional rare earth monochalcogenides via reducing system dimensionality. Journal of Materiomics, 2023, 9(1): 72-81. https://doi.org/10.1016/j.jmat.2022.09.002

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Received: 05 June 2022
Revised: 27 August 2022
Accepted: 08 September 2022
Published: 02 October 2022
© 2022 The Authors.

This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
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