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

Area of Science:

• Materials Science
• Condensed Matter Physics
• Solid State Chemistry

Background:

• Two-dimensional (2D) materials offer unique properties for advanced applications.
• Exploring novel 2D materials with tunable electronic and mechanical characteristics is crucial.
• Yttrium nitride (YN) is a potential candidate for 2D material research.

Purpose of the Study:

• To propose and investigate a new 2D material: the tetragonal yttrium nitride (t-YN) monolayer.
• To explore the mechanical and electronic properties of the t-YN monolayer.
• To assess the potential of t-YN as a switchable anisotropic 2D material.

Main Methods:

• First-principles calculations were employed to study the t-YN monolayer.
• Mechanical properties, including anisotropy and strain response, were analyzed.
• Electronic band structure and ferroelastic behavior were investigated.

Main Results:

• The t-YN monolayer exhibits a low direct band gap of 0.55 eV.
• It displays strong anisotropic mechanical and electronic properties.
• The material is identified as a 2D ferroelastic with a reversible strain of 14.4% and a low switching barrier (33 meV/atom).

Conclusions:

• The t-YN monolayer is a promising semiconductor with switchable anisotropic properties.
• Its ferroelastic nature allows for external stress-induced property switching.
• This 2D material holds potential for future electronic and mechanical applications.