Due to the wide range of applications of two-dimensional heterostructures in photocatalysis, electronics, and optoelectronics, research on these materials has received considerable interest. This paper provides a systematic understanding of the sandwich-like GaN/MoSe₂/GaN heterostructure nanosheet to explore geometrical structures and electronic, optical, and thermodynamical properties using a density functional theory. As per the band structure analysis, the heterostructure is a type-II semiconductor with a direct band-gap of 1.36 eV. The optical properties of the nanosheet in different polarization directions were studied. The work function of the heterostructure shows 5.10 eV, which is smaller than the constituent nanosheets. The phonon dispersion curves do not show a negative acoustic band that shows the stability of the studied nanosheets. The alignment of the band structures, charge difference and generated electric field at the vdW heterostructure interface advantage constrain photogenerated electron-hole recombination, enabling improved optical characteristics in the ultraviolet-visible and near-infrared spectroscopy regions, indicating the studied heterostructure can be employed in photovoltaic, photocatalytic, and optical devices.

由于二维异质结构在光催化、电子学和光电子学中的广泛应用，对这些材料的研究引起了相当大的兴趣。本文提供了对三明治状 GaN/MoSe ₂ /GaN 异质结构纳米片的系统理解，以探索几何结构和电子、光学和热力学特性密度泛函理论。根据能带结构分析，异质结构是一种 II 型半导体，直接带隙为 1.36 eV。研究了纳米片在不同偏振方向上的光学性质。异质结构的功函数为 5.10 eV，小于组成的纳米片。声子色散曲线没有显示出显示所研究纳米片稳定性的负声带。vdW异质结界面处的能带结构、电荷差和产生的电场的排列优势限制了光生电子-空穴的复合，从而改善了紫外-可见和近红外光谱区域的光学特性，表明所研究的异质结构可用于光电、光催化和光学器件。