Unexpected magnetic semiconductor behavior in zigzag phosphorene nanoribbons driven by half-filled one dimensional band

Abstract

Phosphorene, as a novel two-dimensional material, has attracted a great interest due to its novel electronic structure. The pursuit of controlled magnetism in Phosphorene in particular has been persisting goal in this area. In this paper, an antiferromagnetic insulating state has been found in the zigzag phosphorene nanoribbons (ZPNRs) from the comprehensive density functional theory calculations. Comparing with other one-dimensional systems, the magnetism in ZPNRs display several surprising characteristics: (i) the magnetic moments are antiparallel arranged at each zigzag edge; (ii) the magnetism is quite stable in energy (about 29 meV/magnetic-ion) and the band gap is big (about 0.7 eV); (iii) the electronic and magnetic properties is almost independent on the width of nanoribbons; (iv) a moderate compressive strain will induce a magnetic to nonmagnetic as well as semiconductor to metal transition. All of these phenomena arise naturally due to one unique mechanism, namely the electronic instability induced by the half-filled one-dimensional bands which cross the Fermi level at around π/2a. The unusual electronic and magnetic properties in ZPNRs endow them possible potential for the applications in nanoelectronic devices.