Scattering cross section of metal catalyst atoms in silicon nanowires

Troels Markussen, R. Rurali, X. Cartoixa, Antti-Pekka Jauho, Mads Brandbyge

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    Abstract

    A common technique to fabricate silicon nanowires is to use metal particles (e.g., Au, Ag, Cu, Al) to catalyze the growth reaction. As a consequence, the fabricated nanowires contain small concentrations of these metals as impurities. In this work we investigate the effect of the metallic impurities on the electronic transport properties of silicon nanowires. The computational method is based on ab initio density functional theory together with nonequilibrium Green's functions. From the computed transmission functions we extract a scattering cross section to characterize the scattering strength of the different metal atoms. We find that Au, Ag, and Cu impurities have very similar scattering cross sections, while Al differs from the rest. Impurities located in the center of the wires scatter significantly more than impurities close to or at the surface. The results for nanowires are compared with bulk Si scattering calculations and good agreement is found. This agreement shows that the scattering results for the ultrathin nanowires (which are computationally feasible) are not dominated by finite size or surface effects, and indicate that the results can be extended to larger and experimentally more relevant wires.
    Original languageEnglish
    JournalPhysical Review B Condensed Matter
    Volume81
    Issue number12
    Pages (from-to)125307
    ISSN0163-1829
    DOIs
    Publication statusPublished - 2010

    Bibliographical note

    Copyright 2010 American Physical Society

    Cite this

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    title = "Scattering cross section of metal catalyst atoms in silicon nanowires",
    abstract = "A common technique to fabricate silicon nanowires is to use metal particles (e.g., Au, Ag, Cu, Al) to catalyze the growth reaction. As a consequence, the fabricated nanowires contain small concentrations of these metals as impurities. In this work we investigate the effect of the metallic impurities on the electronic transport properties of silicon nanowires. The computational method is based on ab initio density functional theory together with nonequilibrium Green's functions. From the computed transmission functions we extract a scattering cross section to characterize the scattering strength of the different metal atoms. We find that Au, Ag, and Cu impurities have very similar scattering cross sections, while Al differs from the rest. Impurities located in the center of the wires scatter significantly more than impurities close to or at the surface. The results for nanowires are compared with bulk Si scattering calculations and good agreement is found. This agreement shows that the scattering results for the ultrathin nanowires (which are computationally feasible) are not dominated by finite size or surface effects, and indicate that the results can be extended to larger and experimentally more relevant wires.",
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    note = "Copyright 2010 American Physical Society",
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    language = "English",
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    Scattering cross section of metal catalyst atoms in silicon nanowires. / Markussen, Troels; Rurali, R.; Cartoixa, X.; Jauho, Antti-Pekka; Brandbyge, Mads.

    In: Physical Review B Condensed Matter, Vol. 81, No. 12, 2010, p. 125307.

    Research output: Contribution to journalJournal articleResearchpeer-review

    TY - JOUR

    T1 - Scattering cross section of metal catalyst atoms in silicon nanowires

    AU - Markussen, Troels

    AU - Rurali, R.

    AU - Cartoixa, X.

    AU - Jauho, Antti-Pekka

    AU - Brandbyge, Mads

    N1 - Copyright 2010 American Physical Society

    PY - 2010

    Y1 - 2010

    N2 - A common technique to fabricate silicon nanowires is to use metal particles (e.g., Au, Ag, Cu, Al) to catalyze the growth reaction. As a consequence, the fabricated nanowires contain small concentrations of these metals as impurities. In this work we investigate the effect of the metallic impurities on the electronic transport properties of silicon nanowires. The computational method is based on ab initio density functional theory together with nonequilibrium Green's functions. From the computed transmission functions we extract a scattering cross section to characterize the scattering strength of the different metal atoms. We find that Au, Ag, and Cu impurities have very similar scattering cross sections, while Al differs from the rest. Impurities located in the center of the wires scatter significantly more than impurities close to or at the surface. The results for nanowires are compared with bulk Si scattering calculations and good agreement is found. This agreement shows that the scattering results for the ultrathin nanowires (which are computationally feasible) are not dominated by finite size or surface effects, and indicate that the results can be extended to larger and experimentally more relevant wires.

    AB - A common technique to fabricate silicon nanowires is to use metal particles (e.g., Au, Ag, Cu, Al) to catalyze the growth reaction. As a consequence, the fabricated nanowires contain small concentrations of these metals as impurities. In this work we investigate the effect of the metallic impurities on the electronic transport properties of silicon nanowires. The computational method is based on ab initio density functional theory together with nonequilibrium Green's functions. From the computed transmission functions we extract a scattering cross section to characterize the scattering strength of the different metal atoms. We find that Au, Ag, and Cu impurities have very similar scattering cross sections, while Al differs from the rest. Impurities located in the center of the wires scatter significantly more than impurities close to or at the surface. The results for nanowires are compared with bulk Si scattering calculations and good agreement is found. This agreement shows that the scattering results for the ultrathin nanowires (which are computationally feasible) are not dominated by finite size or surface effects, and indicate that the results can be extended to larger and experimentally more relevant wires.

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    SP - 125307

    JO - Physical Review B (Condensed Matter and Materials Physics)

    JF - Physical Review B (Condensed Matter and Materials Physics)

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