Structural and Electronic Properties of Blue Phosphorene Nanoribbons
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Date
2016
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Publisher
Central University of Punjab
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.
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Keywords
Blue Phosphorene, Passivation, APNR, ZPNR, Density Functional Theory, Siesta
Citation
Ram Swaroop (2016) Structural and Electronic Properties of Blue Phosphorene Nanoribbons