The study of the P doped silicene nanoribbons with first-principles

Abstract

The effects of a single phosphorus doping on the electronic and magnetic properties of the silicene nanoribbons (SiNRs) with both armchair edge (ASiNRs) and zigzag edge (ZSiNRs) have been studied using the first-principles projector-augmented wave potential within the density function theory framework. We analyze the formation energies, electronic band structures, charge densities and magnetic properties of the two edge shaped SiNRs with doping sites ranging from edge to center. We found that phosphorus atom preferentially substitutes at the edges of both ASiNRs and ZSiNRs. Although the pristine ASiNRs and ZSiNRs are non-magnetic semiconductor, the ASiNRs with P doping at edge site change into ferromagnetic (FM) semiconductor due to the spin splitting induced by the impurity, while the ASiNRs with P doping in inner sites change into non-magnetic metal because of the appearance of a half-filled impurity band across the Fermi level. When a P atom is doped in ZSiNRs, an antiferromagnetic (AFM) to FM transition is happened due to spin suppression at doped edge.