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Influence of S and P Doping in a Graphene Sheet

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Abstract:

In this work, we study the electronic and chemical properties of a graphene sheet doped with S or P, by means of ab initio calculations. We consider one, two and three impurity atoms by substitution on the graphene and obtain doping formation energies of 5.78, 7.43 and 10.53eV for sulphur impurities and 2.73, 0.54 and 1.82 eV for phosphorous impurities. We find that doping induces a large local curvature that tends to increase the system local reactivity. We characterize the electronic structure by the electronic density of states, the electron localization function and the maximally localized Wannier functions. Some potential applications in electronic nanodevices are highlighted.

Keywords: CARBON NANOTUBES; DOPING; ELECTRONIC STRUCTURE

Document Type: Research Article

DOI: https://doi.org/10.1166/jctn.2008.1123

Publication date: 2008-11-01

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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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