Journal
JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE
Volume 5, Issue 11, Pages 2221-2229Publisher
AMER SCIENTIFIC PUBLISHERS
DOI: 10.1166/jctn.2008.1123
Keywords
Doping; Electronic Structure; Carbon Nanotubes
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Funding
- Conacyt [F-59853-J]
- European Community Network of Excellence Nanoquanta [NMP4-CT-2004-500198]
- SANES [NMP4-CT-2006017310]
- DNA-NANODEVICES [IST-2006-029192]
- Spanish MEC [FIS2007-65702-C02-01]
- Basque Country University (SGIker ARINA)
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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 10.53 eV 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.
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