A first-principles study of 3d transition-metal atoms embedded monolayer B3O3

The adsorption of 3d transition-metal (TM) atoms on monolayer B3O3 has been examined using density functional theory. It is revealed that the hollow site of the B3O3 sheet is where 3d TM atoms are adsorbed. Charge is transferred from 3d TM atoms to the B and O atoms of the sheets. The pristine monolayer of B3O3 is a nonmagnetic semiconductor, while TM-embedded systems exhibit diverse electronic properties depending on the adatom types. The nonmagnetic semiconductor for Zn, and nonmagnetic metal for Sc, Ti, Ni, and Cu are observed. The half metallic properties are appeared in the B3O3 sheet with adsorbed Cr and Mn. The V, Fe, and Co-embedded systems are bipolar magnetic semiconductors. Our results declare that the TM-embedded B3O3 sheets with various electronic and magnetic properties are proper for electronic and spintronic applications.