Carbon nanotube, graphene, nanowire, and molecule-based electron and spin transport phenomena using the nonequilibrium Greens function method at the level of first principles theory

Cited 81 time in webofscience Cited 0 time in scopus
  • Hit : 332
  • Download : 0
Based on density functional theory, we have developed a program code to investigate the electron transport characteristics for a variety of nanometer scaled devices in the presence of an external bias voltage. We employed basis sets comprised of linear combinations of numerical type atomic orbitals, particularly focusing on k-point sampling for the realistic modeling of the bulk electrode. The scheme coupled with the matrix version of the nonequilibrium Green's function method enables calculation of the transmission coefficients at a given energy and voltage in a self-consistent manner as well as the corresponding current-voltage (I-V) characteristics. This scheme has advantages because it is applicable to large systems, easily transportable to different types of quantum chemistry packages, and extendable to time-dependent phenomena or inelastic scatterings. It has been applied to diverse types of practical electronic devices such as carbon nanotubes, graphene nanoribbons, metallic nanowires, and molecular electronic devices. The quantum conductance phenomena for systems involving quantum point contacts and I-V curves for a single molecule in contact with metal electrodes using the k-point sampling method are described. (C) 2007 Wiley Periodicals, Inc.
Publisher
JOHN WILEY & SONS INC
Issue Date
2008-05
Language
English
Article Type
Article
Keywords

NEGATIVE DIFFERENTIAL RESISTANCE; CONDUCTANCE; TRANSISTORS; DEPENDENCE; SURFACES; JUNCTION; DEVICES; ATOM

Citation

JOURNAL OF COMPUTATIONAL CHEMISTRY, v.29, no.7, pp.1073 - 1083

ISSN
0192-8651
DOI
10.1002/jcc.20865
URI
http://hdl.handle.net/10203/89174
Appears in Collection
CH-Journal Papers(저널논문)
Files in This Item
There are no files associated with this item.
This item is cited by other documents in WoS
⊙ Detail Information in WoSⓡ Click to see webofscience_button
⊙ Cited 81 items in WoS Click to see citing articles in records_button

qr_code

  • mendeley

    citeulike


rss_1.0 rss_2.0 atom_1.0