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Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/8433
Title: Influence of S and P doping in a graphene sheet
Authors: García, A. L. E.; Baltazar, S. E.; Romero, A. H.; Pérez-Robles, J. F.; Rubio Secades, Ángel
Keywords: Doping
Electronic Structure
Carbon Nanotubes
Issue Date: Nov-2008
Publisher: American Scientific Publishers
Citation: Journal of Computational and Theoretical Nanoscience 5(11): 1-9 (2008)
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.
Description: 9 pages, 16 figures.
Publisher version (URL): http://dx.doi.org/10.1166/jctn.2008.1123
URI: http://hdl.handle.net/10261/8433
ISSN: 1546-1955
DOI: 10.1166/jctn.2008.1123
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