Dag, S.Gülseren, O.Çıracı, SalimYildirim, T.2016-02-082016-02-0820030003-6951http://hdl.handle.net/11693/24420Our first-principles study of the contact between a semiconducting single-walled carbon nanotube ~s-SWNT! and metal electrodes shows that the electronic structure and potential depend strongly on the type of metal. The s-SWNT is weakly side-bonded to the gold surface with minute charge rearrangement and remains semiconducting. A finite potential barrier forms at the contact region. In contrast, the molybdenum surface forms strong bonds, resulting in significant charge transfer and metallicity at the contact. The radial deformation of the tube lowers the potential barrier at the contact and increases the state density at the Fermi level.EnglishCharge transferChemical bondsElectric field effectsElectrochemical electrodesElectronic density of statesElectronic structureFermi levelHeterojunctionsMetal electrodesCarbon nanotubesArticle10.1063/1.1616662