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Title: Stability analysis of zigzag boron nitride nanoribbons

We have explored the structural stability of bare and hydrogenated zigzag boron nitride nanoribbons (ZBNNRs). In order to investigate the structural stability, we calculate the cohesive energy for bare, one-edge and both edges H-terminated ZBNNRs with different widths. It is found that the ZBNNRs with width Nz=8 are energetically more favorable than the lower-width counterparts (Nz<8). Bare ZBNNRs have been found energetically most stable as compared to the edge terminated ribbons. Our analysis reveals that the structural stability is a function of ribbon-width and it is not affected significantly by the type of edge-passivation (one-edge or both-edges)
Authors:
; ; ; ;  [1] ;  [2] ;  [3]
  1. Indian Institute of Technology, Indore –452017 (India)
  2. Discipline of Physics, PDPM- Indian Institute of Information Technology, Design and Manufacturing, Jabalpur – 482005 (India)
  3. Computational Nanoscience and Technology Lab. (CNTL), ABV- Indian Institute of Information Technology and Management, Gwalior – 474015 (India)
Publication Date:
OSTI Identifier:
22391733
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1661; Journal Issue: 1; Conference: ICCMP 2014: International Conference on Condensed Matter Physics 2014, Shimla (India), 4-6 Nov 2014; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 77 NANOSCIENCE AND NANOTECHNOLOGY; BORON NITRIDES; COMPARATIVE EVALUATIONS; HYDROGENATION; NANOSTRUCTURES; PASSIVATION; PHASE STABILITY