Structural and Electronic Properties of Blue Phosphorene Nanoribbons

Abstract

Experimental discovery of graphene has opened up the door for the researcher in the field of 2D materials. After the successful synthesis of the graphene, new classes of the 2D material are emerging. Phosphorene, single layer of Phosphorous atoms, is one of those materials which was recently discovered in year 2014. In present study, we have focused on the Blue-Phosphorene nanoribbons which is one of the stable allotrope of phosphorene. Our DFT-based calculations suggest the electronic properties of blue phosphorene nanoribbons to have strong dependence on the edge structure. The passivation plays important role in the electronic properties of the Blue Phosphorene nanoribbons. In our work, we have also performed the calculations for mechanical strength, width and strain depended electronic properties of the Blue Phosphorene nanoribbons. It was found that the zigzag phosphorene nanoribbon (ZPNR) possess more mechanical strength than the armchair phosphorene nanoribbon (APNR). The electronic band gap is found to be inversely proportional to the width of the nanoribbons. On applying mechanical strain, the band gap the nanoribbon decreases and at specific high value of strain semiconductor to metallic transition occur. Our results may finds applications in Nanoelectronic devices based on the phosphorene based nanoribbons.