Phys. Rev. Lett. 100, 046802 (2008) [4 pages]Preserved Conductance in Covalently Functionalized Silicon NanowiresReceived 29 August 2007; published 29 January 2008 We study by means of ab initio simulations the Landauer conductance of covalently functionalized silicon nanowires. We show that in the case of alkyl side chains, the most common linkers, silicon nanowires remain quasiballistic over a large energy range. More reactive side molecules, such as alkenyl or phenyl conjugated radicals, amino and alkoxide groups, are less favorable as they induce resonant backscattering in the valence bands mainly. Such results provide strong support for the use of selectively functionalized nanowires in (opto)electronic devices and molecular sensors. © 2008 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.100.046802
DOI:
10.1103/PhysRevLett.100.046802
PACS:
73.22.−f, 71.15.−m, 72.10.Fk, 72.20.−i
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