Electronic and magnetic properties in Mn‐doped IIIA‐nitride monolayers

Abstract

Based on first‐principles calculations plus Hubbard U, we have studied the electronic structure and magnetic properties of Mn‐doped IIIA‐nitride monolayers. The substitution of Mn for Al or Ga atom induces a total magnetic moment of 4.00 µB per dopant, independent of the choice of functional. The doped AlN system is half‐metallic at GGA + U (<5 eV) level, but is a magnetic semiconductor at the HSE06 and GGA + U (≥5 eV) levels. The doped GaN system is a magnetic semiconductor at these two levels. The Mn‐doped InN converts into metal without magnetism, due to the robust p–d hybridization between the Mn‐3d and N‐2p states and the delocalized sd states. The Mn atoms have a clear clustering tendency with the FM state in the AlN and GaN hosts. The long‐ranged ferromagnetic coupling is observed along the ⋯N‐Al/Ga⋯ zigzag edge directions, which can be attributed to p–d hybridization mechanism. These results suggest that the Mn‐doped AlN and GaN monolayers are promising candidates for preparing spintronic devices at the nanoscale.