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Size effects in surface reconstructed $<100>$ and $< 110>$ silicon nanowires

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 Added by Riccardo Rurali
 Publication date 2006
  fields Physics
and research's language is English




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The geometrical and electronic structure properties of $<100>$ and $<110>$ silicon nanowires in the absence of surface passivation are studied by means of density-functional calculations. As we have shown in a recent publication [R. Rurali and N. Lorente, Phys. Rev. Lett. {bf 94}, 026805 (2005)] the reconstruction of facets can give rise to surface metallic states. In this work, we analyze the dependence of geometric and electronic structure features on the size of the wire and on the growth direction.



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Atomic nanowires on semiconductor surfaces induced by the adsorption of metallic atoms have attracted a lot of attention as possible hosts of the elusive, Tomonaga-Luttinger liquid. The Au/Ge(100) system in particular is the subject of controversy as to whether the Au-induced nanowires do indeed host exotic, 1D metallic states. We report on a thorough study of the electronic properties of high quality nanowires formed at the Au/Ge(100) surface. High resolution ARPES data show the low-lying Au-induced electronic states to possess a dispersion relation that depends on two orthogonal directions in k-space. Comparison of the E(k$_x$,k$_y$) surface measured using ARPES to tight-binding calculations yields hopping parameters in the two different directions that differ by a factor of two. We find that the larger of the two hopping parameters corresponds, in fact, to the direction perpendicular to the nanowires (t$_{perp}$). This, the topology of the $E$=$E_F$ contour in k$_{||}$, and the fact that $t_{||}$/$t_{perp}sim 0.5$ proves that the Au-induced electron pockets possess a 2D, closed Fermi surface, this firmly places the Au/Ge(100) nanowire system outside being a potential hosts of a Tomonaga-Luttinger liquid. We combine these ARPES data with STS measurements of the spatially-resolved electronic structure and find that the spatially straight conduction channels observed up to energies of order one electron volt below the Fermi level do not originate from the Au-induced states seen in the ARPES data. The former are more likely to be associated with bulk Ge states that are localized to the subsurface region. Despite our proof of the 2D nature of the Au-induced nanowire and sub-surface Ge-related states, an anomalous suppression of the density of states at the Fermi level is observed in both the STS and ARPES data, this phenomenon is discussed in the light of the effects of disorder.
Deposition/removal of metal atoms on the hex reconstructed (100) surface of Au, Pt and Ir should present intriguing aspects, since a new island implies hex -> square deconstruction of the substrate, and a new crater the square -> hex reconstruction of the uncovered layer. To obtain a microscopic understanding of how islands/craters form in these conditions, we have conducted simulations of island and crater growth on Au(100), whose atomistic behavior, including the hex reconstruction on top of the square substrate, is well described by mean s of classical many-body forces. By increasing/decreasing the Au coverage on Au(100), we find that island/craters will not grow unless they exceed a critical size of about 8-10 atoms. This value is close to that which explains the nonlinear coverage dependence observed in molecular adsorption on the closely related surface Pt (100). This threshold size is rationalized in terms of a transverse step correlation length, measuring the spatial extent where reconstruction of a given plane is disturbed by the nearby step.
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