Tailoring Electronic and Magnetic Properties of Two-Dimensional Al2O3 Monolayers through Surface Functionalization: A Density Functional Theory Exploration

This study investigates the electronic and magnetic properties of the functionalized Al2O3 monolayer using density functional theory. The electronic band structure analysis reveals that the pristine Al2O3 monolayer is an insulator with a band gap of approximately 6 eV. Surface functionalization induces a significant impact on the electronic properties, leading to a transition from an insulator to a ferromagnet. The research explores the effects of both fluorination and chlorination on the density of states in the monolayer. Cohesive energy results indicate that fluorination is more favorable than chlorination in altering the properties of the Al2O3 monolayer. Furthermore, the local magnetic properties of atoms are influenced by the configurations of functionalization. The calculations collectively suggest that the functionalized Al2O3 monolayer exhibits half-metallic behavior, making it a promising candidate for applications as a spin-filter in spintronic devices.