Carbon string structures: First-principles calculations of quantum conductance

R. T. Senger, S. Tongay, S. Dag, E. Durgun, S. Ciraci

Research output: Contribution to journalArticle

17 Scopus citations

Abstract

Carbon forms various nanostructures based on the monatomic chains or strings which show transport properties of fundamental and technological interest. We have carried out first-principles quantum conductance calculations using optimized structures within density functional theory. We treated finite segments of carbon monatomic chain, metal-semiconductor heterostructure, and resonant tunneling double barrier formed of C-BN chains, as well as symmetric and antisymmetric loop devices between two electrodes. We examined the effects of electrode, contact geometry, size of the device, strain, and foreign atoms adsorbed on the chain. Calculated quantum ballistic conductance of carbon chains showing even-odd disparity depending on the number of atoms and strain are of particular interest. Notably, chains consisting of an even number of carbon atoms contacted to metal electrodes display a resonant tunneling-like behavior under axial strain. The double covalent bonding of carbon atoms depicted through self-consistent charge density analysis underlies unusual transport properties.

Original languageEnglish (US)
Article number235406
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume71
Issue number23
DOIs
StatePublished - Jun 15 2005
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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