Two-dimensional heterotriangulene-based manganese organic frameworks: bipolar magnetic and half semiconductors with perpendicular magnetocrystalline anisotropy

Abstract

Two-dimensional (2D) organic intrinsic magnetic semiconductors have potential applications in low-dimensional organic spintronic devices due to their remarkable physical properties. However, 2D metal–organic frameworks with magnetic and semiconducting properties are rare. In this work, the electronic and magnetic properties of 2D heterotriangulene-based manganese organic frameworks including triphenylamine (TPA) and triphenylborane (TPB) organic ligands with methylene (M), carbonyl (C) or oxygen (O) coordination groups were studied by first-principles calculations. XTPA-Mn (X = M and O) is a bipolar magnetic semiconductor with a large spin–flip band gap. CTPA-Mn and XTPB-Mn (X = M, C and O) are half semiconductors with perpendicular magnetocrystalline anisotropy. The electronic properties of materials ranging from half semiconductors to bipolar magnetic semiconductors appear in CTPA-Mn and XTPB-Mn (X = M and C) at biaxial strains. XTPA-Mn and XTPB-Mn with a frustrated antiferromagnetic configuration are semiconductors with good ductility and stability. These results enrich the diversity of 2D organic intrinsic magnetic semiconductors, which have potential applications in spintronic devices.