Systematic Theoretical Investigations for Atomic Arrangements of GaN<sub><i>x</i></sub>As<sub>1-<i>x</i></sub> Nanowires Surrounded by Semiconductor Templates

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The atomic arrangements of zinc blende structured GaN<sub><i>x</i></sub>As<sub>1-<i>x</i></sub> nanowires (NWs) surrounded by semiconductor templates are theoretically investigated using empirical interatomic potentials and Monte Carlo simulations. Our calculations demonstrate that the atomic arrangements of GaN<sub><i>x</i></sub>As<sub>1-<i>x</i></sub> NWs strongly depend on nitrogen composition <i>x</i> and substrate lattice constant <i>a</i><sub>sub</sub>. For a certain nitrogen composition and substrate lattice constant, layered segregation is found in GaN<sub><i>x</i></sub>As<sub>1-<i>x</i></sub> NWs surrounded by templates. On the other hand, surface segregation appears on the side facets of freestanding NWs over the wide range of <i>x</i> and <i>a</i><sub>sub</sub>. The surface segregation in freestanding NWs originates from the energy difference between Ga-N and Ga-As bonds, which leads to the preference of As atoms at the topmost layer of side facets. These calculated results thus suggest that various novel atomic arrangements in GaN<sub><i>x</i></sub>As<sub>1-<i>x</i></sub> NWs can be realized depending on <i>x</i> and <i>a</i><sub>sub</sub> which control degree of lattice constraint. [DOI: 10.1380/ejssnt.2014.45]


  • e-Journal of Surface Science and Nanotechnology

    e-Journal of Surface Science and Nanotechnology 12(0), 45-48, 2014

    The Surface Science Society of Japan


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