Scaling theory put into practice: first-principles modeling of transport in doped silicon nanowires

Abstract

We combine the ideas of scaling theory and universal conductance fluctuations with density-functional theory to analyze the conductance properties of doped silicon nanowires. Specifically, we study the cross-over from ballistic to diffusive transport in boron (B) or phosphorus (P) doped Si-nanowires by computing the mean free path, sample averaged conductance <G>, and sample-to-sample variations std(G) as a function of energy, doping density, wire length, and the radial dopant profile. Our main findings are: (i) the main trends can be predicted quantitatively based on the scattering properties of single dopants; (ii) the sample-to-sample fluctuations depend on energy but not on doping density, thereby displaying a degree of universality, and (iii) in the diffusive regime the analytical predictions of the DMPK theory are in good agreement with our ab initio calculations.

Accepted for PRL

References in corpus (5)

• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Random-Matrix Theory of Quantum Transport
• One-Dimensional Hole Gas in Germanium/Silicon Nanowire Heterostructures
• Electronic transport in Si nanowires: Role of bulk and surface disorder

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