论文标题
应变调制的电子和光学特性的侧向缝合MOSI2N4/XSI2N4（X = W，Ti）2D异质结构
Strain Modulated Electronic and Optical Properties of Laterally Stitched MoSi2N4/XSi2N4 (X=W, Ti) 2D Heterostructures
论文作者
论文摘要
我们使用第一原理计算来研究侧向缝合的单层MOSI2N4/XSI2N4（X = W，Ti）2D异质结构。这种异质结构的结构稳定性通过表现出没有负频率的声子光谱证实。从电子带结构中，MOSI2N4/WSI2N4-旁边异质结构（MWLH）显示出半导体的性质，其间距为2.35 eV，而MOSI2N4/TISI2N4/TISI2N4-局部局部异质结构（MTLH）揭示了金属金属行为。此外，研究了双轴应变对MWLH的电子和光学性质的影响，这表明其电子和光学光谱进行了实质性修饰。特别是，可以通过压缩应变在MWLH中实现直接到达带隙半导体的跃迁。此外，可以通过双轴应变有效调节吸光度，透射率和反射光谱。我们的发现提供了对电子和光学功能的应变工程的见解，这可能为未来的纳米和光电应用铺平道路。
We used first-principles calculations to investigate the laterally stitched monolayered MoSi2N4/XSi2N4 (X=W, Ti) 2D heterostructures. The structural stability of such heterostructures is confirmed by the phonon spectra exhibiting no negative 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) revealed metallic behavior. Moreover, the effect of biaxial strain on the electronic and optical properties of MWLH is studied, which indicated substantial modifications in their electronic and optical spectra. In particular, an indirect to direct bandgap semiconducting transition can be achieved in MWLH via compressive strain. 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.
