We used first-principles calculations to investigate the laterally stitched monolayered MoSi₂N₄/XSi₂N₄ (X = W, Ti) two-dimensional heterostructures. The structural stability of such heterostructures is confirmed by the phonon spectra exhibiting no imaginary frequencies. From the electronic band structures, the MoSi₂N₄/WSi₂N₄-lateral heterostructure (MWLH) shows semiconducting nature with an indirect bandgap of 2.35 eV, while the MoSi₂N₄/TiSi₂N₄-lateral heterostructure (MTLH) reveals a bandgap of 0.343 eV. Moreover, the effect of biaxial strain on the electronic and optical properties of MWLH and MTLH is studied, which indicated substantial modifications in their electronic and optical spectra. For instance, the compressive strain in MWLH causes an indirect to direct bandgap transition, while that in MTLH semiconducting to metallic transition. Besides, the absorbance, transmittance and reflectance spectra can effectively be tuned by means of biaxial strain. Our findings provide insights into the strain engineering of electronic and optical features, which could pave the way for future nano- and optoelectronic applications.

我们使用第一性原理计算来研究横向缝合的单层MoSi ₂ N ₄ /XSi ₂ N ₄ (X = W, Ti) 二维异质结构。这种异质结构的结构稳定性由没有虚频率的声子光谱证实。从电子能带结构来看，MoSi ₂ N ₄ /WSi ₂ N ₄ -横向异质结构（MWLH）显示出半导体性质，间接带隙为2.35 eV，而MoSi ₂ N ₄ /TiSi ₂ N ₄-横向异质结构 (MTLH) 显示 0.343 eV 的带隙。此外，研究了双轴应变对 MWLH 和 MTLH 的电子和光学性质的影响，这表明它们的电子和光学光谱发生了重大变化。例如，MWLH 中的压缩应变导致间接到直接的带隙跃迁，而 MTLH 中的压缩应变导致半导体向金属跃迁。此外，通过双轴应变可以有效地调节吸收光谱、透射光谱和反射光谱。我们的研究结果为电子和光学特征的应变工程提供了见解，这可能为未来的纳米和光电子应用铺平道路。