A two-dimensional tetragonal yttrium nitride monolayer: a ferroelastic semiconductor with switchable anisotropic properties

We propose a two-dimensional (2D) tetragonal material: an yttrium nitride (t-YN) monolayer, with a distinguished combination of mechanical and electronic properties based on first-principles calculations. We find that the t-YN monolayer is a low direct band gap semiconductor (0.55 eV) with strong an...

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Bibliographic Details
Published in:Nanoscale 2017-12, Vol.1 (1), p.215-221
Main Authors: Xu, Bo, Xiang, Hui, Yin, Jiang, Xia, Yidong, Liu, Zhiguo
Format: Article
Language:English
Subjects:
Anisotropy
First principles
Monolayers
Nitrides
Properties (attributes)
Yttrium
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Summary:We propose a two-dimensional (2D) tetragonal material: an yttrium nitride (t-YN) monolayer, with a distinguished combination of mechanical and electronic properties based on first-principles calculations. We find that the t-YN monolayer is a low direct band gap semiconductor (0.55 eV) with strong anisotropic mechanical and electronic properties. We also identify that the t-YN monolayer to be a 2D ferroelastic material with a reversible strain of about 14.4%, indicating that the anisotropic properties of the t-YN monolayer can be switched by applying external stress. Furthermore, the moderate-switching barrier (33 meV/atom) of ferroelastic lattice rotation renders the switchable anisotropic properties accessible experimentally. These outstanding properties make the t-YN monolayer a promising switchable anisotropic 2D material for electronic and mechanical applications. The ferroelasticity of an YN monolayer produces a stress-driven switch of the anisotropic properties.
ISSN:2040-3364
2040-3372
DOI:10.1039/c7nr05679f