Influence of Adatoms on the Quantum Conductance and Metal-Insulator Transition of Atomic-Scale Nanowires

S. Wippermann (), M. Babilon, C. Thierfelder, S. Sanna and W. G. Schmidt
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S. Wippermann: Paderborn University, Theoretical Physics
M. Babilon: Paderborn University, Theoretical Physics
C. Thierfelder: Paderborn University, Theoretical Physics
S. Sanna: Paderborn University, Theoretical Physics
W. G. Schmidt: Paderborn University, Theoretical Physics

A chapter in High Performance Computing on Vector Systems 2011, 2011, pp 159-170 from Springer

Abstract: Abstract Using the adsorption of Na adatoms on the Si(111)(4 ×1)-(8 ×2) nanowire array as an example, density functional theory calculations are performed to study and understand the influence of adatoms on the quantum conductance and metal-insulator transition of atomic-scale nanowires. It is found that there are several energetically nearly degenerate Na adsorption sites, the precise energetical ordering of which depends on the surface coverage. Irrespective of the adsorption site, the adatoms show mainly a repulsive interaction with little indications for long-range correlation. The calculations show only a moderate disturbance of the quantum conductance of the metallic room temperature (4 ×1) In nanowire phase upon Na adsorption. Also the electronic density of states at the Fermi energy is only slightly modified. However, it is found that adsorption-induced strain as well charge donation into the In nanowires lead to a noticeable decrease of the metal-insulator transition temperature. Therefore Na adsorption on the semiconducting (8 ×2) In nanowire phase may trigger a transition into the metallic state.

Keywords: Fermi Energy; Adsorption Energy; Phase Transition Temperature; Density Functional Theory Calculation; Nanowire Array (search for similar items in EconPapers)
Date: 2011
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Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-642-22244-3_11

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DOI: 10.1007/978-3-642-22244-3_11

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