Robust Spin Manipulation in 2D Organometallic Kagome Lattice: A First-principles Study

The searching of 2D ferromagnets with versatile magneto electronic properties are becoming active due to their potential applications in spintronic devices. To screen out the optimal compositions, series of two-dimensional M3C12X12 (M = 5d transition metals, X = S, NH, O) metal-organic frameworks with Kagome lattice pattern are explored 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 requirement for multifunctional application in spintronic devices. Among them, Re3C12N12H12 is identified to be a ferromagnetic bipolar magnetic semiconductor with highest Curie temperature (TC > 330 K). Re3C12O12 is found to be ideal half metal with a spin gap of 0.97 eV, which is beneficial for usage as a spin filter. Meanwhile, both Re3C12N12H12 and Re3C12O12 exhibit considerable out-of-plane magnetic anisotropy energies (> 26 meV/atom), which benefits the spintronic applications. The theoretical results not only show the 2D organometallic Kagome lattice is a good platform for designing spintronic materials, but also provides a feasible way to realize robust spin manipulation.