Two-dimensional Kagome phosphorus and its edge magnetism: a density functional theory study

By means of density functional theory calculations, we predict a new two-dimensional phosphorus allotrope with the Kagome-like lattice(Kagome-P). It is an indirect gap semiconductor with a band gap of 1.64 eV. The gap decreases sensitively with the compressive strain. In particular, shrinking the lattice beyond 13% can drive it into metallic state. In addition, both the AA and AB stacked Kagome-P multi-layer structures exhibit a bandgap much smaller than 1.64 eV. Edges in the Kagome-P monolayer probably suffer from the edge reconstruction. An isolated zigzag edge can induce antiferromagnetic (AF) ordering with a magnetic transition temperature of 23 K. More importantly, when applying a stretching strain beyond 4%, such an edge turns to possess a ferromagnetic ground state. A very narrow zigzag-edged Kagome-P ribbon displays the spin moment distribution similar to the zigzag-edged graphene nanoribbon because of the coupling between the opposites edges. But the inter-edge coupling in the Kagome-P ribbon vanishes more rapidly as the ribbon width increases. These properties make it a promising material in spintronics.