Toward numerically accurate first-principles calculations of nano-device charge transport characteristics: The case of alkane single-molecule junctions

After briefly describing a first-principles computational package we have developed, we report its application to the coherent charge transport properties of single N-alkane molecules (N = 6, 8, 10 and 12) thiolate-bridged to flat Au(111) electrodes. The conductance scaling data are compared with those from recent experiments and other calculations. We describe several measures that resolve the so-called band lineup problem and explicitly demonstrate the errors arising from including an insufficient number of electrode metal atoms within the scattering region.
Publisher
KOREAN PHYSICAL SOC
Issue Date
2008-04
Language
ENG
Keywords

METAL JUNCTIONS; CONDUCTANCE; MONOLAYERS; RESISTANCE; ALKANEDITHIOLS; FABRICATION; EFFICIENCY; CONTACTS

Citation

JOURNAL OF THE KOREAN PHYSICAL SOCIETY, v.52, no.4, pp.1181 - 1186

ISSN
0374-4884
URI
http://hdl.handle.net/10203/87359
Appears in Collection
EEW-Journal Papers(저널논문)
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