title: The nature of contact between Pd leads and semiconducting carbon nanotubes.
abstract: The contact between semiconducting single-wall carbon nanotubes (SWCNTs) and metallic leads is of central importance to potential electronic device applications. We investigate the nature of the contact of SWCNTs with Pd leads in a fully covered geometry that closely resembles experimental setups. We employ first-principles calculations within density functional theory to obtain the equilibrium structure for representative semiconducting SWCNTs embedded in Pd and analyze their electronic structure features, charge-transfer effects, electrostatic potentials, and Fermi level alignment at the interfaces with the metal contact. We find that there is no electrostatic or Schottky-type barrier to electron transfer between the metal and the nanotube.
authors.affiliation: Department of Physics and Division of Engineering and Applied Sciences, Harvard University, Cambridge, Massachusetts 02138, USA.
authors.forename: Wenguang
authors.initials: W
authors.lastname: Zhu
authors.forename: Efthimios
authors.initials: E
authors.lastname: Kaxiras
mesh_terms: D037742:Nanotubes, Carbon; D010165:Palladium / Q000737:chemistry*; D011789:Quantum Theory; D012666:Semiconductors; D055672:Static Electricity
chemical_list: D037742:Nanotubes, Carbon; D010165:Palladium