Structural, electronic, and magnetic properties of 3D metal trioxide and tetraoxide superhalogen cluster-doped monolayer BN

• TMO3(4) superhalogen clusters incorporated into monolayer BN were investigated.
• TMO3(4) clusters are embedded more easily in monolayer BN than TM atoms.
• TMO4-doped structures are more favored for specific applications.
• Large magnetic moments were observed in TMO4-doped structures.
• The band gap was sensitively dependent on the doped clusters.

The structural, electronic, and magnetic properties of monolayer BN doped with 3D metal trioxide and tetraoxide superhalogen clusters are investigated using first-principle calculations. TMO3(4)-doped monolayer BN exhibits a low negative formation energy, whereas TM atoms embedded in monolayer BN show a high positive formation energy. TMO3(4) clusters are embedded more easily in monolayer BN than TM atoms. Compared with TMO3-doped structures, TMO4-doped structures have a higher structural stability because of their higher binding energies. Given their low negative formation energies, TMO4-doped structures are more favored for specific applications than TMO3-doped structures and TM atom-doped structures. Large magnetic moments per supercell and significant ferromagnetic couplings between a TM atom and neighboring B and N atoms on the BN layer were observed in all TMO4-doped structures, except for TiO4-doped structures.