Tuning the physical properties of two-dimensional GaN via adsorption by the groups IIIA-VIIA atoms

Abstract We explore a first-principles study of the structural, electronic, magnetic, and optoelectronic properties of two-dimensional (2D) gallium nitride (GaN) adsorbed by the groups IIIA-VIIA atoms. Our calculations reveal that the chemisorption occurs for all selected adatoms and the adsorption energy of C is the highest because of its special adsorption configuration. The electronic structure studies indicate that the adatoms introduce magnetic feature with spin-polarized properties except for the group VIA atoms. Moreover, a semiconducting state presents in the groups IIIA, IVA and VIA atoms adsorbed 2D GaN, while a half-metallic state appears in 2D GaN after the adsorption of VA and VIIA atoms, which makes the latter higher work functions. Such regular modifications in physical properties of 2D GaN induced by adsorption could potentially allow use of this material in diverse electronic, optoelectronic, and spintronic applications.