Tuning the electronic and magnetic properties of zigzag silicene nanoribbons by 585 defects

Abstract Using first-principles calculations, we study the geometric structures, formation energies, electronic and magnetic properties of zigzag silicene nanoribbons (ZSiNRs) with 585 defects. There are two kinds of 585 defects in ZSiNRs referred as 585-I and 585-II, respectively. It is found that no matter which one of the two types, it is the most stable at the edge of the ZSiNR, and at this time it is even more stable than that in an infinite silicene sheet. Utilizing 585 defects, it can transform ZSiNRs from antiferromagnetic semiconductors into metals or half-metals. Especially, defective ZSiNRs may display nearly 100% spin-polarized half-metallic behavior induced by the 585-II defect, which maybe have potential applications in silicon-based spintronic devices. These results present the possibility of modulating the electronic and magnetic properties of ZSiNRs using 585 defects.