Quantum conductance of silicon-doped carbon wire nanojunctions

Dominik Szczȩśniak, Antoine Khater, Zygmunt Ba̧k, Radoslaw Szczȩśniak, Michel Abou Ghantous

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

Unknown quantum electronic conductance across nanojunctions made of silicon-doped carbon wires between carbon leads is investigated. This is done by an appropriate generalization of the phase field matching theory for the multi-scattering processes of electronic excitations at the nanojunction and the use of the tight-binding method. Our calculations of the electronic band structures for carbon, silicon, and diatomic silicon carbide are matched with the available corresponding density functional theory results to optimize the required tight-binding parameters. Silicon and carbon atoms are treated on the same footing by characterizing each with their corresponding orbitals. Several types of nanojunctions are analyzed to sample their behavior under different atomic configurations. We calculate for each nanojunction the individual contributions to the quantum conductance for the propagating σ, π, and σ* electron incidents from the carbon leads. The calculated results show a number of remarkable features, which include the influence of the ordered periodic configurations of silicon-carbon pairs and the suppression of quantum conductance due to minimum substitutional disorder and artificially organized symmetry on these nanojunctions. Our results also demonstrate that the phase field matching theory is an efficient tool to treat the quantum conductance of complex molecular nanojunctions.

Original languageEnglish
Article number616
JournalNanoscale Research Letters
Volume7
DOIs
Publication statusPublished - 2012
Externally publishedYes

Fingerprint

Silicon
Carbon
wire
Wire
carbon
silicon
Quantum electronics
quantum electronics
configurations
electronics
Silicon carbide
silicon carbides
Band structure
Density functional theory
retarding
disorders
Scattering
density functional theory
orbitals
Atoms

Keywords

  • Electronic transport
  • Finite-difference methods
  • Nanoelectronics
  • Quantum wires

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

Cite this

Szczȩśniak, D., Khater, A., Ba̧k, Z., Szczȩśniak, R., & Abou Ghantous, M. (2012). Quantum conductance of silicon-doped carbon wire nanojunctions. Nanoscale Research Letters, 7, [616]. https://doi.org/10.1186/1556-276X-7-616

Quantum conductance of silicon-doped carbon wire nanojunctions. / Szczȩśniak, Dominik; Khater, Antoine; Ba̧k, Zygmunt; Szczȩśniak, Radoslaw; Abou Ghantous, Michel.

In: Nanoscale Research Letters, Vol. 7, 616, 2012.

Research output: Contribution to journalArticle

Szczȩśniak, D, Khater, A, Ba̧k, Z, Szczȩśniak, R & Abou Ghantous, M 2012, 'Quantum conductance of silicon-doped carbon wire nanojunctions', Nanoscale Research Letters, vol. 7, 616. https://doi.org/10.1186/1556-276X-7-616
Szczȩśniak D, Khater A, Ba̧k Z, Szczȩśniak R, Abou Ghantous M. Quantum conductance of silicon-doped carbon wire nanojunctions. Nanoscale Research Letters. 2012;7. 616. https://doi.org/10.1186/1556-276X-7-616
Szczȩśniak, Dominik ; Khater, Antoine ; Ba̧k, Zygmunt ; Szczȩśniak, Radoslaw ; Abou Ghantous, Michel. / Quantum conductance of silicon-doped carbon wire nanojunctions. In: Nanoscale Research Letters. 2012 ; Vol. 7.
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