Strain engineering of the structural, electronic, and optical properties of phosphorene-like ZnS ceramic nanolayers: Density functional theory study

Abstract

Strain engineering is a powerful technique for controlling the performance of semiconductor ceramic systems. In this article, the effect of strain engineering, specifically biaxial compressive and tensile strains, on the bonding characteristics, structure, electronic, and optical properties of nonplanar phosphorene-like (NPP) ZnS ceramic nanolayers was investigated using density functional theory. It was observed that this ceramic exhibits greater stability under significant tensile strains. The structural stability of NPP-ZnS ceramic, both with and without biaxial strain, was confirmed by its negative formation energy. Biaxial strain strongly influences the electronic band structure of NPP-ZnS ceramic nanolayers, leading to a transformation from a direct band gap to an indirect gap under tensile strain. Additionally, the bandgap decreases under compressive strain, while it slightly increases under tensile strain. Various optical properties, including refractive index, extinction coefficient, absorption, reflectivity, optical conductivity, and optical susceptibility, were calculated. Biaxial compressive and tensile strains alter the optical properties, shifting them to higher or lower frequencies. NPP-ZnS ceramic nanolayers exhibit high optical absorption in the UV range, which can be further enhanced by biaxial strain. Furthermore, under increasing compressive strain, the absorption edge moves toward higher energies. This improvement in optical absorption expands the potential applications of NPP-ZnS ceramic nanolayers in optoelectronic devices.