Electronic conductance via atomic wires: A phase field matching theory approach

D. Szczȩśniak, A. Khater

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

A model is presented for the quantum transport of electrons, across finite atomic wire nanojunctions between electric leads, at zero bias limit. In order to derive the appropriate transmission and reflection spectra, familiar in the Landauer-Büttiker formalism, we develop the algebraic phase field matching theory (PFMT). In particular, we apply our model calculations to determine the electronic conductance for freely suspended monatomic linear sodium wires (MLNaW) between leads of the same element, and for the diatomic copper-cobalt wires (DLCuCoW) between copper leads on a Cu(111) substrate. Calculations for the MLNaW system confirm the correctness and functionality of our PFMT approach. We present novel transmission spectra for this system, and show that its transport properties exhibit the conductance oscillations for the odd-and even-number wires in agreement with previously reported first-principle results. The numerical calculations for the DLCuCoW wire nanojunctions are motivated by the stability of these systems at low temperatures. Our results for the transmission spectra yield for this system, at its Fermi energy, a monotonic exponential decay of the conductance with increasing wire length of the Cu-Co pairs. This is a cumulative effect which is discussed in detail in the present work, and may prove useful for applications in nanocircuits. Furthermore, our PFMT formalism can be considered as a compact and efficient tool for the study of the electronic quantum transport for a wide range of nanomaterial wire systems. It provides a trade-off in computational efficiency and predictive capability as compared to slower first-principle based methods, and has the potential to treat the conductance properties of more complex molecular nanojunctions.

Original languageEnglish
Article number174
JournalEuropean Physical Journal B
Volume85
Issue number6
DOIs
Publication statusPublished - Jun 2012
Externally publishedYes

Fingerprint

wire
Wire
electronics
Copper
Sodium
Quantum electronics
sodium
formalism
quantum electronics
copper
Cobalt
Computational efficiency
Fermi level
Nanostructured materials
Transport properties
cobalt
transport properties
oscillations
Electrons
decay

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

Electronic conductance via atomic wires : A phase field matching theory approach. / Szczȩśniak, D.; Khater, A.

In: European Physical Journal B, Vol. 85, No. 6, 174, 06.2012.

Research output: Contribution to journalArticle

@article{c954aca3bbfa40be96a6359a2d9c1034,
title = "Electronic conductance via atomic wires: A phase field matching theory approach",
abstract = "A model is presented for the quantum transport of electrons, across finite atomic wire nanojunctions between electric leads, at zero bias limit. In order to derive the appropriate transmission and reflection spectra, familiar in the Landauer-B{\"u}ttiker formalism, we develop the algebraic phase field matching theory (PFMT). In particular, we apply our model calculations to determine the electronic conductance for freely suspended monatomic linear sodium wires (MLNaW) between leads of the same element, and for the diatomic copper-cobalt wires (DLCuCoW) between copper leads on a Cu(111) substrate. Calculations for the MLNaW system confirm the correctness and functionality of our PFMT approach. We present novel transmission spectra for this system, and show that its transport properties exhibit the conductance oscillations for the odd-and even-number wires in agreement with previously reported first-principle results. The numerical calculations for the DLCuCoW wire nanojunctions are motivated by the stability of these systems at low temperatures. Our results for the transmission spectra yield for this system, at its Fermi energy, a monotonic exponential decay of the conductance with increasing wire length of the Cu-Co pairs. This is a cumulative effect which is discussed in detail in the present work, and may prove useful for applications in nanocircuits. Furthermore, our PFMT formalism can be considered as a compact and efficient tool for the study of the electronic quantum transport for a wide range of nanomaterial wire systems. It provides a trade-off in computational efficiency and predictive capability as compared to slower first-principle based methods, and has the potential to treat the conductance properties of more complex molecular nanojunctions.",
author = "D. Szczȩśniak and A. Khater",
year = "2012",
month = "6",
doi = "10.1140/epjb/e2012-21055-x",
language = "English",
volume = "85",
journal = "Zeitschrift fur Physik B-Condensed Matter",
issn = "0722-3277",
publisher = "Springer New York",
number = "6",

}

TY - JOUR

T1 - Electronic conductance via atomic wires

T2 - A phase field matching theory approach

AU - Szczȩśniak, D.

AU - Khater, A.

PY - 2012/6

Y1 - 2012/6

N2 - A model is presented for the quantum transport of electrons, across finite atomic wire nanojunctions between electric leads, at zero bias limit. In order to derive the appropriate transmission and reflection spectra, familiar in the Landauer-Büttiker formalism, we develop the algebraic phase field matching theory (PFMT). In particular, we apply our model calculations to determine the electronic conductance for freely suspended monatomic linear sodium wires (MLNaW) between leads of the same element, and for the diatomic copper-cobalt wires (DLCuCoW) between copper leads on a Cu(111) substrate. Calculations for the MLNaW system confirm the correctness and functionality of our PFMT approach. We present novel transmission spectra for this system, and show that its transport properties exhibit the conductance oscillations for the odd-and even-number wires in agreement with previously reported first-principle results. The numerical calculations for the DLCuCoW wire nanojunctions are motivated by the stability of these systems at low temperatures. Our results for the transmission spectra yield for this system, at its Fermi energy, a monotonic exponential decay of the conductance with increasing wire length of the Cu-Co pairs. This is a cumulative effect which is discussed in detail in the present work, and may prove useful for applications in nanocircuits. Furthermore, our PFMT formalism can be considered as a compact and efficient tool for the study of the electronic quantum transport for a wide range of nanomaterial wire systems. It provides a trade-off in computational efficiency and predictive capability as compared to slower first-principle based methods, and has the potential to treat the conductance properties of more complex molecular nanojunctions.

AB - A model is presented for the quantum transport of electrons, across finite atomic wire nanojunctions between electric leads, at zero bias limit. In order to derive the appropriate transmission and reflection spectra, familiar in the Landauer-Büttiker formalism, we develop the algebraic phase field matching theory (PFMT). In particular, we apply our model calculations to determine the electronic conductance for freely suspended monatomic linear sodium wires (MLNaW) between leads of the same element, and for the diatomic copper-cobalt wires (DLCuCoW) between copper leads on a Cu(111) substrate. Calculations for the MLNaW system confirm the correctness and functionality of our PFMT approach. We present novel transmission spectra for this system, and show that its transport properties exhibit the conductance oscillations for the odd-and even-number wires in agreement with previously reported first-principle results. The numerical calculations for the DLCuCoW wire nanojunctions are motivated by the stability of these systems at low temperatures. Our results for the transmission spectra yield for this system, at its Fermi energy, a monotonic exponential decay of the conductance with increasing wire length of the Cu-Co pairs. This is a cumulative effect which is discussed in detail in the present work, and may prove useful for applications in nanocircuits. Furthermore, our PFMT formalism can be considered as a compact and efficient tool for the study of the electronic quantum transport for a wide range of nanomaterial wire systems. It provides a trade-off in computational efficiency and predictive capability as compared to slower first-principle based methods, and has the potential to treat the conductance properties of more complex molecular nanojunctions.

UR - http://www.scopus.com/inward/record.url?scp=84864533388&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84864533388&partnerID=8YFLogxK

U2 - 10.1140/epjb/e2012-21055-x

DO - 10.1140/epjb/e2012-21055-x

M3 - Article

AN - SCOPUS:84864533388

VL - 85

JO - Zeitschrift fur Physik B-Condensed Matter

JF - Zeitschrift fur Physik B-Condensed Matter

SN - 0722-3277

IS - 6

M1 - 174

ER -