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Title: Electronic and transport properties edge functionalized graphene nanoribbons-An ab initio approach

With the help of ab initio approach we have investigated the electronic and transport properties of edge functionalized zigzag graphene nanoribbons using density functional theory. We have studied the energetic stability and Fermi energy of ZGNRs. We have reported that the edge functionalization of zigzag graphene nanoribbons can break the degeneracy that can be used to promote the onset of a semiconducting to metal transition or a half metal to semiconducting state. The edge functionalization also promotes a metal-semimetal transition. It has also been observed that the transmission spectrum of the edge functionalized ZGNRs are different from those of pristine.
Authors:
 [1] ;  [2] ;  [3]
  1. Institute of Information Technology and Management, ITM University, Gwalior - 474001 (India)
  2. ABV Indian Institute of Information Technology and Management, Gwalior - 474010 (India)
  3. School of Studies in Physics, Jiwaji University, Gwalior- 474011 (India)
Publication Date:
OSTI Identifier:
22269492
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1591; Journal Issue: 1; Conference: 58. DAE solid state physics symposium 2013, Patiala, Punjab (India), 17-21 Dec 2013; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; GRAPHENE; METALS; NANOSTRUCTURES; PHASE STABILITY; PHASE TRANSFORMATIONS; SEMICONDUCTOR MATERIALS; SEMIMETALS