Analysis of Enhanced Optical and Electronic Properties of Bismuthene with Pd, Pt Adsorption for Advanced Optoelectronics

This study examines the nanostructures formed after the adsorption of palladium (Pd) and platinum (Pt) metals over bismuthene monolayer. It is emphasized that the adsorption of Pd and Pt significantly influences the optical absorption characteristics of bismuthene. The computational simulations based on density functional theory investigate how adding Pd and Pt metals to bismuthene changes its electronic and optical properties. Pure bismuthene displays substantial optical absorption, primarily in the visible region. When Pd and Pt atoms adsorb over the surface of bismuthene, the absorption coefficient value in the visible and near‐infrared region is enhanced with redshift. Adsorption of Pd and Pt also leads to significant changes in the dielectric constant and refractive index of bismuthene, with distinct peaks observed in the dielectric constant at lower energy after adsorption. Nanostructures composed of Pd/bismuthene and Pt/bismuthene have the potential to predict stable configurations, which makes them appropriate for the absorption of light in the visible and near‐infrared regions. Because of the stable and improved optical absorption accomplished in the desired range of the electromagnetic spectrum, these nanostructures can be utilized for a variety of applications, including but not limited to solar cells and photodetectors, as well as photovoltaics and IR sensor applications.