Understanding Electron Transport in Atomic Nanowires from Large-Scale Numerical Calculations

S. Wippermann, N. Koch, S. Blankenburg, U. Gerstmann, S. Sanna, E. Rauls, A. Hermann and W. G. Schmidt
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S. Wippermann: Universität Paderborn, Lehrstuhl für Theoretische Physik
N. Koch: Universität Paderborn, Lehrstuhl für Theoretische Physik
S. Blankenburg: Universität Paderborn, Lehrstuhl für Theoretische Physik
U. Gerstmann: Universität Paderborn, Lehrstuhl für Theoretische Physik
S. Sanna: Universität Paderborn, Lehrstuhl für Theoretische Physik
E. Rauls: Universität Paderborn, Lehrstuhl für Theoretische Physik
A. Hermann: Massey University, Institute of Fundamental Sciences
W. G. Schmidt: Universität Paderborn, Lehrstuhl für Theoretische Physik

A chapter in High Performance Computing on Vector Systems 2009, 2010, pp 233-242 from Springer

Abstract: Abstract Using the prototypical example of Si substrate-supported In nanowires we study the influence of adatoms (In, Pb, H, O) on the Landauer conductance on atomic-scale nanowires from first-principles calculations. Despite the increase of the total (and partially even local) density of states at the Fermi level due to the adsorption, all adatom species lower the nanowire conductance. Apart from hydrogen, which barely changes the transport properties, the conductance drop is pronounced, ranging from 17% for Pb to 38% for In. It is related to potential-well scattering and/or structural deformations of the nanowires.

Keywords: Density Functional Theory Calculation; Quantum Conductance; Excessive Length; Conductance Drop; Bond Length Distribution (search for similar items in EconPapers)
Date: 2010
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DOI: 10.1007/978-3-642-03913-3_18

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