Structural, electronic and optical properties of 2D nitride MXene nanolayers under tensile and compressive strain

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications Pub Date : 2025-01-27 DOI:10.1016/j.ssc.2025.115854

Zahra Ashkavandi , Esmaeil Pakizeh , Abbas Zarifi

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引用次数: 0

Abstract

Using density functional theory, this article calculated the optical and electrical properties of two-dimensional nitride MXene nanolayers. These structures contain M₂NO₂ MXenes (M = Zr, Ti, Hf and Sc). The effect of tensile and compressive strain on the physical properties of nanolayers was investigated. The electronic properties showed that Sc₂NO₂ nanolayers are semiconductors in the up and down spins with an energy gap of 2.59 eV and 1 eV, respectively, which can be used in spintronic industries. Also, Zr₂NO₂, Ti₂NO₂ and Hf₂NO₂ nanolayers are metals. The structural results show that all compounds are stable. In the spin-up state, the gap energy in Sc₂NO₂ nanolayers increases with increasing compressive strain. In the spin-down state, the opposite of this behavior occurs. Hf₂NO₂ nanolayers in 6 % tensile strain and Zr₂NO₂ nanolayers in 4 % tensile strain were very close to the edge of semi-metals. The results of DOS and PDOS confirmed the electronic band structure and d orbitals showed the greatest effect in the metallic and semi-metallic properties of the nanolayers. Optical properties showing the highest refractive index are related to Sc₂NO₂ nanolayers and the highest amount of absorption occurs in the ultraviolet region. Reducing and increasing the tensile and compressive strain has a great effect on the absorption and reflection of light. The results of this article showed that we can obtain different optical and electrical properties of nanolayers by strain engineering.

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来源期刊

Solid State Communications 物理-物理：凝聚态物理

CiteScore

3.40

自引率

4.80%

发文量

287

审稿时长

51 days

期刊介绍： Solid State Communications is an international medium for the publication of short communications and original research articles on significant developments in condensed matter science, giving scientists immediate access to important, recently completed work. The journal publishes original experimental and theoretical research on the physical and chemical properties of solids and other condensed systems and also on their preparation. The submission of manuscripts reporting research on the basic physics of materials science and devices, as well as of state-of-the-art microstructures and nanostructures, is encouraged. A coherent quantitative treatment emphasizing new physics is expected rather than a simple accumulation of experimental data. Consistent with these aims, the short communications should be kept concise and short, usually not longer than six printed pages. The number of figures and tables should also be kept to a minimum. Solid State Communications now also welcomes original research articles without length restrictions. The Fast-Track section of Solid State Communications is the venue for very rapid publication of short communications on significant developments in condensed matter science. The goal is to offer the broad condensed matter community quick and immediate access to publish recently completed papers in research areas that are rapidly evolving and in which there are developments with great potential impact.