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针对高速电子器件与光电器件的发展需求，探索并设计具有优异载流子输运特性的二维半导体材料已成为该领域的核心科学问题。本文基于密度泛函理论，采用第一性原理计算系统地探究了面内应力对单层FeGa2S4材料输运性质及光学性质的调控规律。结果表明，FeGa2S4易于剥离，其单层结构具有较好的动力学、热力学稳定性和面内各向同性的机械性能，较低的杨氏模量使其在外部应力下易于形变。与母相块材相似，单层FeGa2S4也是一种间接带隙半导体（能隙为1.65 eV），在单轴应力（应变范围±5%）调控下，空穴迁移率基本保持不变（∼103 cm2·V-1·s-1），电子迁移率（+5%应变）则提升超过一个数量级。双轴拉伸应力则能够有效提升材料在可见光范围内的光捕获能力。研究结果表明单层FeGa2S4在高速电子和柔性光电器件领域具有较大的应用前景。This study aims to explore two-dimensional semiconductor materials with superior carrier transport properties to address the growing demands of high-speed electronics and optoelectronic devices. The focus lies on evaluating the feasibility of monolayer FeGa2S4 as a candidate material through systematic theoretical investigations. First-principles calculations were employed to analyze the exfoliation energy of FeGa2S4 bulk crystal and the structural stability, mechanical properties, and strain-dependent optoelectronic behavior of its monolayer counterpart. Strain engineering strategies, including uniaxial and biaxial strain, were applied to assess carrier mobility modulation and spectral response. Our calculation results indicate that monolayer FeGa2S4 is an indirect bandgap semiconductor (Eg =1.65 eV) with low stiffness (Young's modulus up to 151.6 GPa) and high flexibility (Poisson's ratio less than 0.25), demonstrating exceptional thermodynamic stability. Under +5% uniaxial tensile strain, its electron mobility along x/y directions dramatically increases to 5402.4/4164.0 cm2·V-1·s-1, fivefold higher than its hole mobility. Biaxial strain outperforms uniaxial strain in bandgap modulation and induces systematic redshift in optical spectra, significantly enhancing visible-light harvesting efficiency. This work reveals that monolayer FeGa2S4 is a promising highmobility photoactive material for next-generation solar cells and optoelectronics. The strain-mediated control of electronic and optical properties provides a theoretical framework for optimizing 2D semiconductors, offering critical guidance for experimental synthesis and device engineering. These findings highlight the material's potential for advancing energy conversion technologies and photonic applications.
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Keywords:
- First-principles /
- Electronic structure /
- Optical properties /
- Strain engineering
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