Authors: Chauhan, Satyendra Singh; Srivastava, Pankaj; Kurchania, Rajnish

Source: Journal of Computational and Theoretical Nanoscience, Volume 8, Number 4, April 2011 , pp. 729-735(7)

Publisher: American Scientific Publishers

Abstract:

We present a comprehensive theoretical study based on density functional theory for stability, electronic and transport properties of armchair graphene nanoribbons. We have tested boron, beryllium, lithium, magnesium, fluorine, oxygen and nitrogen as substitutional dopant in the center of armchair graphene nanoribbons. It is observed that oxygen atom as substitutional dopant in armchair graphene nanoribbons is energetically more favorable and it also minimizes the band gap in all tested widths of armchair graphene nanoribbons (AGNRs). Moreover the oxygen doping at the center of ribbon predicts the half-metallicty in AGNRs. The transport properties are found to be influenced by edge doping of oxygen in AGNRs. These substitutional oxygen atoms act as scattering centers for the electronic transport along the nanoribbons. Since transmission is sensitive to O doping, so our results point towards the relative suitability of O doped armchair edge for sensor applications.

Keywords: SUBSTITUTIONAL; STABILITY; ELECTRONIC; TRANSPORT; HALF-METALLICITY

Document Type: Research article

DOI: http://dx.doi.org/10.1166/jctn.2011.1745

Publication date: 2011-04-01

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• Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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