Preserved Conductance in Covalently Functionalized Silicon Nanowires

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.