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 formation energies, 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, inducing a transition from semiconducting to metallic behavior. Moreover, bi-directional tensile and compressive strains significantly modify the electronic and optical properties. Optical analyses indicate that, with increasing tensile strain, both the absorption and reflection peaks undergo a redshift. These findings offer potential guidance for applying 2D materials in photoelectric devices, sensors, and related fields.