Carbon string structures: First-principles calculations of quantum conductance

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

Research output: Contribution to journalArticle

17 Citations (Scopus)

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

Fingerprint

strings
Carbon
carbon
Resonant tunneling
Atoms
resonant tunneling
Transport properties
Electrodes
electrodes
transport properties
Metals
atoms
axial strain
Ballistics
Charge density
metals
ballistics
adatoms
Density functional theory
Heterojunctions

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Carbon string structures : First-principles calculations of quantum conductance. / Senger, R. T.; Tongay, Sefaattin; Dag, S.; Durgun, E.; Ciraci, S.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 71, No. 23, 235406, 15.06.2005.

Research output: Contribution to journalArticle

@article{6de8d22ae07541deb65fbf7d2e467e10,
title = "Carbon string structures: First-principles calculations of quantum conductance",
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.",
author = "Senger, {R. T.} and Sefaattin Tongay and S. Dag and E. Durgun and S. Ciraci",
year = "2005",
month = "6",
day = "15",
doi = "10.1103/PhysRevB.71.235406",
language = "English (US)",
volume = "71",
journal = "Physical Review B-Condensed Matter",
issn = "0163-1829",
publisher = "American Institute of Physics Publising LLC",
number = "23",

}

TY - JOUR

T1 - Carbon string structures

T2 - First-principles calculations of quantum conductance

AU - Senger, R. T.

AU - Tongay, Sefaattin

AU - Dag, S.

AU - Durgun, E.

AU - Ciraci, S.

PY - 2005/6/15

Y1 - 2005/6/15

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=28344446488&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=28344446488&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.71.235406

DO - 10.1103/PhysRevB.71.235406

M3 - Article

AN - SCOPUS:28344446488

VL - 71

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 0163-1829

IS - 23

M1 - 235406

ER -