Half Metallicity and Ferromagnetic Order in 2D‐Mn ₂ O ₃ /Si‐Doped Graphene Van der Waals Heterostructure

ABSTRACT The 2D van der Waals (vdW) heterostructures have become a promising class of two‐dimensional (2D) materials due to their unique electronic, magnetic and spin dependent characteristics, which are tunable through the stacked interlayer interactions. In the present work, we employed density functional theory (DFT) approach to study the electronic and magnetic properties of newly designed 2D‐Mn 2 O 3 /Si‐doped graphene (M/Gra_Si) vdW heterostructure. The DFT calculations reveal that the 2D‐Mn 2 O 3 /graphene (M/Gra) vdW heterostructure exhibits the metallic behavior in both spin channels, whereas the M/Gra_Si vdW heterostructure shows half metallic ferromagnetism with 100% spin polarization. The substitution of Si atom in M/Gra heterostructure yields an enhanced electron density around the C atoms of graphene. Based on the magnificent electronic and magnetic properties, we believe that the studied heterostructure may have great potential in memory‐based devices and spintronics.