The effects of electric fields and biaxial strain on the structural, electrical, magnetical, and optical properties of bulk and monolayer AgN

Abstract

By using the APW + lo approach within the context of density functional theory, the purpose of this research is to investigate the differences between the bulk and monolayer forms of AgN. An APW + lo approach, takes into account both electrons (core and valence) in a self-consistent manner throughout the process of full-potential treatment. A generalized gradient approximation and a structural model were used to conduct the analyses on the structural electronic, magnetic, and optical characteristics. Half-metallicity could be seen in the bulk form of the compound with an energy gap of 2.23 eV in the spin-up channel and an equilibrium lattice constant of 8.23 Å. In addition, the half-metallic behavior was maintained even after the crossover to the monolayer, which had an energy gap of 1.90 eV. In order to determine the band structures and the density of states that demonstrate the half-metallic character of the material, it is important to carry out an examination of the material's electronic properties. Rendering to the Slater-Pauling statute (Zt-4), the total magnetic moment equals 2 µ_B for each unit cell. The effect of the electric field and biaxial strain on a monolayer of AgN was also studied to calculate electronic, magnetic, and frequency-dependent optical properties such as, dielectric functions, reflectivity, absorption, optical conductivity, and energy loss. The findings highlighted that the AgN's monolayer is promise for spintronics applications.