Abstract
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.