Investigation of structural, electrical, magnetic, and optical properties of Cu (111) and the impact of Ag adatoms adsorption: A density functional theory study

Abstract

Our study conducts a comprehensive investigation on the structural, electrical, magnetic and optical properties of pure Cu with a (111) crystallographic orientation, as well as the impact of the adsorption of Ag adatoms on a Cu (111) surface. To perform this analysis, we utilized the full potential linearized augmented plane-wave (FP-LAPW) approach in conjunction with Generalized Gradient Approximations (GGA + U) and the Wien2k simulation software. Specifically, we calculated electrical and optical properties including the band structure, density of states (DOS) for the Cu (111) surface with and without the presence of adsorbed Ag atoms. Based on the observed results, the overlapping of the electronic bands for simple Cu (111) is comparatively less than that of adsorbed Ag/Cu (111) slab, indicating higher conductivity. Moreover, the evolutions are also observed which are mainly due to d orbitals of Cu and Ag for Cu (111) and Cu/Ag (111) respectively. The calculated magnetic optimization and weak diamagnetic magnetic moments shows weak diamagnetism in these materials. The optical properties like Dielectric Function(ε), Refractive index(n), Extinction co-efficient(k), Reflectivity(R), Energy Loss (L), Absorption (α) and Optical conduction (σ) are calculated. Our research examines the importance of band structure calculation in relation to optical properties. We discuss how plasmon-energy plays a crucial role in producing peaks in the energy loss function, with a crystallographic axis of 13.7 eV and 13.6 eV for both Cu (111) and Ag/Cu (111) slab. In addition, we calculated the static dielectric function, absorption coefficient, and refraction values for these materials. Reflectivity spectra for both Cu (111) and Ag/Cu (111) exhibits Infra-red region, indicating good coating materials to reduce heating, for the application of electrical appliances and for optical application like anti-reflecting coating, optical fibers and solar cells.