Tuning Magnetic States of Planar Graphene/h-BN Monolayer Heterostructures via Interface Transition Metal-Vacancy Complexes

Planar graphene/h-BN (GPBN) heterostructures promise low-dimensional magnetic semiconductor materials of tunable bandgap. In the present study, interplay between 3d transition metal (TM) atoms and single vacancies (SVs) at the armchair interface in a planar GPBN monolayer was investigated through first principle density functional theory calculations. The TM-SV complexes were found to give rise to a rich set of magnetic states, originated from the interactions between valence electrons of the TM atom with dangling orbitals at the SV. The magnetic state at a TM-SV complex was further shown to be tunable upon the application of strain and electric field. The present study suggests a route to enrich and engineer the magnetic states of planar GPBN heterostructures, providing new insights for the design of tunable low-dimensional spintronic devices.