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...

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Bibliographic Details
Main Authors: Chauhan, Satyendra Singh, Srivastava Pankaj, Shrivastva, A K
Format: Conference Proceeding
Language:English
Subjects:
DENSITY FUNCTIONAL METHOD
Density functional theory
ELECTRONIC STRUCTURE
GRAPHENE
METALS
Nanoribbons
NANOSCIENCE AND NANOTECHNOLOGY
NANOSTRUCTURES
PHASE STABILITY
PHASE TRANSFORMATIONS
SEMICONDUCTOR MATERIALS
SEMIMETALS
Transport properties
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Summary: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.
ISSN:0094-243X
1551-7616
DOI:10.1063/1.4872648