First-principles study on pressure-dependent enhanced electronic and optical response in Zn0.50Cd0.50S alloy

Abstract

This research employs density functional theory to investigate the electronic and optical characteristics of the Zn_0.50Cd_0.50S alloy under pressures ranging from 0 to 40 GPa. The results demonstrate a significant pressure-induced increase in the alloy's bandgap energy, which increases from 2.97 eV to 3.63 eV within the mBJ potential framework. This increment can be attributed to pressure-induced modifications in the electronic structure. The alloy exhibits a high absorption coefficient value of 215.02 × 10⁴ cm⁻¹ at 40 GPa spanning the visible to ultraviolet spectral range, along with high static refractive index and dielectric constant. Here, we present a comprehensive evaluation of optical features, such as the extinction coefficient, conductivity, reflection, and refractive index, which underscores the alloy's potential for use in optoelectronic and photovoltaic technologies. These results emphasize the material's promise for advanced technological applications.