Strain-driven tunable electronic and optical properties of bilayer MoSi2N4: A many-body calculation

IF 3.8 2区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Vacuum Pub Date : 2025-02-17 DOI:10.1016/j.vacuum.2025.114147

Huabing Shu

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Abstract

Tunable electronic and optical properties in two-dimensional (2D) systems are of particular importance for their optoelectronic applications. Through first-principles calculations, stability and electro-optical properties of bilayer MoSi₂N₄ are mainly explored under biaxial strains. The bilayer MoSi₂N₄ has an energetic/dynamical stability by the binding energy/phonon dispersion. The bilayer is judged to be an indirect semiconductor and possesses a bandgap of 1.632 eV (PBE)/2.681 eV (G₀W₀). The bandgap can be greatly altered in a strain range from −5% (compressive) to +5 % (tensile), and indicates a transition of bandgap characteristics (indirect to direct) at a compressive strain of −2.9 %. Furthermore, biaxial tensile strain on MoSi₂N₄ bilayer significantly improves its light absorption in the visible region, causing a red-shift of the absorption spectrum, while compressive strain induces a blue-shift. These results suggest that MoSi₂N₄ bilayer is a promising candidate of strain-tuned optoelectronic devices.

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来源期刊

Vacuum 工程技术-材料科学：综合

CiteScore

6.80

自引率

17.50%

发文量

审稿时长

34 days

期刊介绍： Vacuum is an international rapid publications journal with a focus on short communication. All papers are peer-reviewed, with the review process for short communication geared towards very fast turnaround times. The journal also published full research papers, thematic issues and selected papers from leading conferences. A report in Vacuum should represent a major advance in an area that involves a controlled environment at pressures of one atmosphere or below. The scope of the journal includes: 1. Vacuum; original developments in vacuum pumping and instrumentation, vacuum measurement, vacuum gas dynamics, gas-surface interactions, surface treatment for UHV applications and low outgassing, vacuum melting, sintering, and vacuum metrology. Technology and solutions for large-scale facilities (e.g., particle accelerators and fusion devices). New instrumentation ( e.g., detectors and electron microscopes). 2. Plasma science; advances in PVD, CVD, plasma-assisted CVD, ion sources, deposition processes and analysis. 3. Surface science; surface engineering, surface chemistry, surface analysis, crystal growth, ion-surface interactions and etching, nanometer-scale processing, surface modification. 4. Materials science; novel functional or structural materials. Metals, ceramics, and polymers. Experiments, simulations, and modelling for understanding structure-property relationships. Thin films and coatings. Nanostructures and ion implantation.