Group I elements-adsorbed NiZnO monolayer: Electro-optical properties and potential applications

Abstract

In this study, the structural, magnetic, and optical properties of NiZnO monolayers, both pristine and adsorbed with alkali metals (Li, Na, K, and Rb), are systematically analyzed using density functional theory (DFT) within the Vienna Ab initio Simulation Package (VASP). The pristine NiZnO monolayer exhibits a notable magnetic moment of 1.937 μB, highlighting its intrinsic magnetic character. Adsorption energies for all alkali-metal configurations are negative, indicating thermodynamically favorable adsorption processes accompanied by energy dissipation. Detailed investigations of the dielectric function, absorption coefficient, and electron-hole density reveal significant modifications in optical absorption spectra, particularly within the visible range, upon adsorption. These findings emphasize the tunable magnetic and optical properties of alkali-metal-adsorbed NiZnO monolayers, underscoring their potential for advanced optoelectronic and spintronic applications.