| 引用本文格式: Xian Jing-Ru,Huang Yu-Jun,Li Yu-Lin,Xiong Zheng-Ran,Zeng Hua-Dong. Effect of uni/biaxial strain on the electronic structure and optical properties of two-dimensional MoSi2N4 [J]. J. At. Mol. Phys., 2026, 43: 046005 (in Chinese) [冼婧如,黄煜军,李昱霖,熊政燃,曾华东. 单/双轴应变对二维MoSi2N4电子结构与光学性质的影响 [J]. 原子与分子物理学报, 2026, 43(4): 046005] |
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| 单/双轴应变对二维MoSi2N4电子结构与光学性质的影响 |
| Effect of uni/biaxial strain on the electronic structure and optical properties of two-dimensional MoSi2N4 |
| 摘要点击 537 全文点击 218 投稿时间：2025-01-19 修订日期：2025-03-09 |
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| DOI编号
10.19855/j.1000-0364.2026.046005 |
| 中文关键词
二维MoSi2N4 第一性原理 单/双轴应变 电子结构 光学性质 |
| 英文关键词
2D MoSi2N4 First-principles calculations Uni/biaxial strain Electronic structure Optical properties |
| 基金项目
华南师范大学课外科研金种子培育项目基金编号(23XZGB05) |
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| 中文摘要
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| 本文采用基于密度泛函理论的第一性原理方法，研究单/双轴应变对二维MoSi2N4电子结构与光学性质的影响，结果表明本征MoSi2N4光学吸收曲线在E//x与E//y方向上呈现各向同性. 在单/双轴拉应变作用下，MoSi2N4的带隙逐渐变窄，光吸收曲线带边逐渐红移；在单/双轴压应变作用下，其带隙逐渐变宽，光吸收曲线带边逐渐蓝移. 总体来看，单/双轴应变均拓展材料的光谱响应范围. 值得注意的是，当施加-6%和6%单轴应变时，MoSi2N4的带隙反常变化，光吸收曲线表现出完全的各向异性. 本文的研究结果为充分探索MoSi2N4在光电的潜在应用提供理论指导. |
| 英文摘要
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| In this paper, the effect of uniaxial and biaxial strains on the electronic structure and optical properties of 2D MoSi2N4 is investigated by a first-principles approach based on density-functional theory. The results show that the intrinsic MoSi2N4 optical absorption curves are isotropic in the E//x and E//y directions. Under uniaxial and biaxial tensile strains, the band gap of MoSi2N4 gradually becomes narrower and the boundary of the light absorption curve is gradually red-shifted; under uniaxial and biaxial compressive strains, the band gap of MoSi2N4 gradually becomes wider and the boundary of the light absorption curve is gradually blue-shifted. Overall, both uniaxial and biaxial strains expand the spectral response range of MoSi2N4. It is noteworthy that the bandgap of MoSi2N4 varies anomalously when -6% and 6% uniaxial strains are applied, and the light absorption curves show complete anisotropy. The results of this paper provide theoretical guidance to fully explore the potential applications of MoSi2N4 in photovoltaics. |
