First-principles calculations of the BeO monolayer with chemical functionalization.

Recently, extensive experimental and theoretical studies on two-dimensional materials have attracted enormous interest in exploring the properties of these materials by decorating their surfaces. In the present work, we present a detailed investigation of the structures, and electronic and magnetic properties of pristine, hydrogenated, and fluorinated BeO monolayers using the density functional theory approach. Structurally, the most stable adsorption sites are directly above the host Be atom for half-hydrogenation, above the middle of the Be-O bond for half-fluorination, and directly above the host Be atom and below the host O atom for full-hydrogenation and full-fluorination.