Please use this identifier to cite or link to this item: https://libjncir.jncasr.ac.in/xmlui/handle/10572/2554
Title: Effects of edge passivations on the electronic and magnetic properties of zigzag boron-nitride nanoribbons with even and odd-line stone-wales (5-7 pair) defects
Authors: Yamijala, Sharma S. R. K. C.
Pati, Swapan Kumar
Keywords: Physics
Graphene
Graphene Nanoribbons
Half-Metallicity
Spin Polarization
Pentagon-Heptagon Line Defects
Generalized Gradient Approximation
Pseudopotentials
Graphene
Issue Date: 2014
Publisher: Indian Association Cultivation Science
Citation: Yamijala, SSRKC; Pati, SK, Effects of edge passivations on the electronic and magnetic properties of zigzag boron-nitride nanoribbons with even and odd-line stone-wales (5-7 pair) defects. Indian Journal of Physics 2014, 88 (9) 931-938, http://dx.doi.org/10.1007/s12648-014-0484-8
Indian Journal of Physics
88
9
Abstract: First-principles spin-polarized calculations have been performed on passivated boron-nitride nanoribbons (BNNRs) with pentagon-heptagon line-defects (PHLDs), also called as Stone-Wales line-defects. Two kinds of PHLDs, namely, even-line and odd-line PHLDs, have been added either at one edge or at both edges of BNNRs. Single-edge (with all its different possibilities, for example, for a BNNR with 2-line PHLD at single-edge there are eight possibilities) as well as both-edge passivations have been considered for all the ribbons in this study by passivating each edge atom with hydrogen atom. Density of states (DOS) and projected-DOS analysis have been accomplished to understand the underlying reason for various properties. We find that passivation lead to different effects on the electronic and magnetic properties of a system, and the effects are mainly based on the line-defect introduced and/or on the atoms which are present at the passivated edge. In general, we find that, passivation can play a key role in tuning the properties of a system only when it has a zigzag edge.
Description: Restricted Access
URI: https://libjncir.jncasr.ac.in/xmlui/10572/2554
ISSN: 0973-1458
Appears in Collections:Research Articles (Swapan Kumar Pati)

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