| Cite this article as: Yuan Xiao-Li,Mao Xin-Ru,Yan Yu-Hao,Liu Si-Cong,Zhang Bo. First-principles study on the structures and properties of XSi2Y4 (X = V, Mo, W; Y = N, As) under high pressure [J]. J. At. Mol. Phys.(原子与分子物理学报), 2026, 43: 054003 (in Chinese) |
| First-principles study on the structures and properties of XSi2Y4 (X = V, Mo, W; Y = N, As) under high pressure |
| Hits 366 Download times 3 Received:June 13, 2025 Revised:June 26, 2025 |
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| DOI
10.19855/j.1000-0364.2026.054003 |
| Key Words
Keywords: Two-dimensional materials, XSi2Y4, Mechanical, Electronic, First principles |
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| Abstract
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| Recently, the XSi2Y4(X = V, Mo, W; Y = N, As) family has emerged as a new class of 2D van der Waals materials. In this work, we employs first-principles calculations based on density functional high-pressure conditions. The results demonstrate that the XSi2Y4 material exhibits superior comprehensive mechanical performance under high pressure compared to its low-pressure counterpart, showing significantly enhanced rigidity and stability in both axial and shear directions, along with improved hardness. Pressure-induced modifications in electronic properties induce a transition from semiconducting behavior at low pressure to semi-metallic or metallic states under high pressure. This comprehensive investigation not only elucidates the exceptional physical properties of XSi2Y4 materials but also provides theoretical foundations for understanding their high-pressure behavior. The findings reveal promising application potential as novel multifunctional two-dimensional materials in high-strength nanoelectronic devices, ultra-hard coatings, and optoelectronic systems. Importantly, the research outcomes offer universal guiding implications for designing two-dimensional material systems, advancing the development of pressure-engineered functional materials. |
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