Interface defects and impurities at the growth zone of Au-catalyzed GaAs nanowire from first principles

Authors

  • Sung Sakong,

    Corresponding author
    1. Fakultät für Physik and Center for Nanointegration (CENIDE), Universität Duisburg–Essen, Lotharstraße 1, 47057 Duisburg, Germany
    • Fakultät für Physik and Center for Nanointegration (CENIDE), Universität Duisburg–Essen, Lotharstraße 1, 47057 Duisburg, Germany

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  • Yaojun A. Du,

    1. Fakultät für Physik and Center for Nanointegration (CENIDE), Universität Duisburg–Essen, Lotharstraße 1, 47057 Duisburg, Germany
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  • Peter Kratzer

    1. Fakultät für Physik and Center for Nanointegration (CENIDE), Universität Duisburg–Essen, Lotharstraße 1, 47057 Duisburg, Germany
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Abstract

original image

The defects and impurities at the interface of a Au-catalyzed GaAs nanowire have been studied by the first-principles method. The interface is modeled by Au layers on the equation image substrate with both Ga- and As-terminations. From the energetics of interface defects and impurities, we find that a highly ordered As-terminated interface is expected under As-rich growth, but mixed Ga- and As-terminations are expected under Ga-rich growth. Comparing the interface defects and impurities to their bulk species, we expect the interface to be a sink for Au impurities in the GaAs nanowire. Based on DFT results, we estimate that materials transport by impurity diffusion through a liquid nanoparticle is sufficient for sustained GaAs growth. (© 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)

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