Adsorption and solar light activity of noble metal adatoms (Au and Zn) on Fe(111) surface: a first-principles study

Noble metals such as gold (Au), zinc (Zn), and iron (Fe) are highly significant in both fundamental and technological contexts owing to their applications in optoelectronics, optical coatings, transparent coatings, photodetectors, light-emitting devices, photovoltaics, nanotechnology, batteries, and thermal barrier coatings. This study presents a comprehensive investigation of the optoelectronic properties of Fe(111) and Au, Zn/Fe(111) materials using density functional theory (DFT) first-principles method with a focus on both materials' spin orientations. The optoelectronic properties were obtained employing the generalized gradient approximation (GGA) and the full-potential linearized augmented plane wave (FP-LAPW) approach, integrating the exchange-correlation function with the Hubbard potential U for improved accuracy. The arrangement of Fe(111) and Au, Zn/Fe(111) materials was found to lack an energy gap, indicating a metallic behavior in both the spin-up state and the spin-down state. The optical properties of Fe(111) and Au, Zn/Fe(111) materials, including their absorption coefficient, reflectivity, energy-loss function, refractive index, extinction coefficient, and optical conductivity, were thoroughly examined for both spin channels in the spectral region from 0.0 eV to 14 eV. The calculations revealed significant spin-dependent effects in the optical properties of the materials. Furthermore, this study explored the properties of the electronic bonding between several species in Fe(111) and Au, Zn/Fe(111) materials by examining the density distribution mapping of charge within the crystal symmetries.