Orientation and edge passivation modulated magnetism in phosphorene nanoribbons

Abstract

We have investigated the magnetic properties of phosphorene nanoribbons (PNRs) using the first-principles calculations within density functional theory. Our results suggest that the magnetism can be modulated by fabrication of nanoribbons with certain orientation in PNRs. The stable magnetic ground states were found in the O-terminated PNRs with (0, 1), (1, 1), (1, 2), (3, 1) edges. The (1, 1) and (1, 2) edges prefer the intra-edge ferromagnetic (FM) and inter-edge antiferromagnetic (AFM) order, but the (0, 1) and (3, 1) edges are stabilized as intra- and inter-edge AFM order. Moreover, the magnetism arising from the edge states is highly sensitive to the terminating functionalized atoms. The H-termination suppresses the magnetization of the edges due to the formation of saturated bonds with the edge P atoms.