Robust spin manipulation in 2D organometallic Kagome lattices: a first-principles study

Abstract

The search for 2D ferromagnets with versatile magneto-electronic properties is becoming more active due to their potential applications in spintronic devices. To screen out the optimal compositions, we have explored a series of two-dimensional M₃C₁₂X₁₂ (M = 5d transition metals, and X = S, NH, and O) metal–organic frameworks with Kagome lattice patterns through first-principles calculations. By varying the metal center and ligand functional radicals, both the electronic and spin-related properties can be easily tuned to meet the requirements for multifunctional applications in spintronic devices. Among them, Re₃C₁₂N₁₂H₁₂ is identified to be a ferromagnetic bipolar magnetic semiconductor with the highest Curie temperature (T_C > 330 K). Re₃C₁₂O₁₂ is found to be an ideal half-metal with a spin gap of 0.97 eV, which is beneficial for use as a spin-filter. Meanwhile, both Re₃C₁₂N₁₂H₁₂ and Re₃C₁₂O₁₂ exhibit considerable out-of-plane magnetic anisotropy energies (>26 meV per atom), which benefit the spintronic applications. The theoretical results not only show that the 2D organometallic Kagome lattice is a good platform for designing spintronic materials, but also provides a feasible way to realize robust spin manipulation.