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Electronic transport through Si nanowires : Role of bulk and surface disorder

Received 13 June 2006; revised manuscript received 15 September 2006; published 15 December 2006We calculate the resistance and mean free path in long metallic and semiconducting silicon nanowires SiNW’s using two different numerical approaches: a real-space Kubo method and a recursive Green’s-function method. We compare the two approaches and ﬁnd that they are complementary: depending on thesituation a preferable method can be identiﬁed. Several numerical results are presented to illustrate the relativemerits of the two methods. Our calculations of relaxed atomic structures and their conductance properties arebased on density functional theory without introducing adjustable parameters. Two speciﬁc models of disorderare considered: Unpassivated, surface reconstructed SiNW’s are perturbed by random on-site Andersondisorder whereas defects in hydrogen passivated wires are introduced by randomly removed H atoms. Theunpassivated wires are very sensitive to disorder in the surface whereas bulk disorder has almost no inﬂuence.For the passivated wires, the scattering by the hydrogen vacancies is strongly energy dependent and forrelatively long SiNW’s