The nature of contact between Pd leads and semiconducting carbon nanotubes

Nano Lett. 2006 Jul;6(7):1415-9. doi: 10.1021/nl0604311.

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.

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Nanotubes, Carbon*
  • Palladium / chemistry*
  • Quantum Theory*
  • Semiconductors
  • Static Electricity

Substances

  • Nanotubes, Carbon
  • Palladium