Effect of bi-directional tensile strain on photoelectric properties of Si-doped of ZrS₂

Abstract

In this paper, we explore how deformation affects the stability and optoelectronic properties of Si-doped ZrS₂ using first-principles density functional theory. A range of properties—including cohesive energy, energy bands, density of states, absorption coefficients, and reflectivity—were investigated. Structural optimization of the pristine and Si-doped systems was performed using automatic optimization methods. The study reveals that pristine monolayer ZrS₂ is an indirect bandgap material. However, Si doping alters the bandgap, leading to a transition from semiconductor to metallic properties. Moreover, bi-directional tensile and compressive strains significantly modify the electronic and optical properties. Optical analyses indicate that compressive strain significantly increases the absorption coefficient, reflectance, and energy loss of the material in the infrared and visible regions, while tensile strain significantly increases the absorption coefficient, reflectance, and energy loss of the material in the ultraviolet region. These findings offer potential guidance for applying 2D materials in photoelectric devices, sensors, and related fields.