Web Release Date: June 17,
The Nature of Contact between Pd Leads and Semiconducting Carbon Nanotubes
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Department of Physics and Division of Engineering and Applied Sciences, Harvard University, Cambridge, Massachusetts 02138, and Center for Computational Materials, Institute for Computational Engineering and Sciences, Departments of Physics and Chemical Engineering, University of Texas, Austin, Texas 78712
Received February 23, 2006
Revised May 5, 2006
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.
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