A first-principles study of 3d transition-metal atoms embedded monolayer B${}_3$O${}_3$

The adsorption of 3d transition-metal (TM) atoms on monolayer B${}_3$O${}_3$ has been examined using density functional theory. It is revealed that the hollow site of the B${}_3$O${}_3$ 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 B${}_3$O${}_3$ 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 B${}_3$O${}_3$ sheet with adsorbed Cr and Mn. The V, Fe, and Co-embedded systems are bipolar magnetic semiconductors. Our results declare that the TM-embedded B${}_3$O${}_3$ sheets with various electronic and magnetic properties are proper for electronic and spintronic applications.