Enhancement of electronic and magnetic properties in Cr2O3 monolayer honeycomb-kagome by hydrogenation and oxygenation

Abstract

This study investigates the structural, electronic, and magnetic properties of pristine, hydrogenated, and oxygenated Cr2O3 monolayer honeycomb-kagome (HK) surface using first-principles calculations based on density functional theory (DFT). Molecular dynamics and phonon dispersion calculations demonstrate the thermal and dynamic stability of these systems, implying their feasibility for laboratory synthesis. The results revealed that the adsorption of hydrogen and oxygen atoms on the Cr2O3 monolayer surface exhibited negative adsorption energies, indicating that these structures are energetically favorable. Specifically, the adsorption of oxygen atoms transforms the initial half-metallic nature of the monolayer into semiconducting behavior. Moreover, the introduction of hydrogen and oxygen atoms considerably enhances the Curie temperature of the surface. These findings offer a practical approach for enhancing the electronic and magnetic properties of Cr2O3 monolayer HK surface, thereby facilitating their prospective application in spintronics.