Physics – Condensed Matter – Mesoscale and Nanoscale Physics
Scientific paper
2007-08-18
J. Comp. Chem. 29, 1073 (2008)
Physics
Condensed Matter
Mesoscale and Nanoscale Physics
20 pages, 14 figures. submitted
Scientific paper
10.1002/jcc.20865
Based on density functional theory (DFT), we have developed algorithms and 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 and k-point sampling for the realistic modeling of the bulk electrode. The scheme coupled with the matrix version of the non-equilibrium Green function method enables determination 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 describe time-dependent phenomena or inelastic scatterings. It has been applied to diverse types of practical electronic devices such as carbon nanotubes, graphene nano-ribbons, metallic nanowires, and molecular electronic devices. The quantum conductance phenomena for systems involving quantum point contacts and I-V curves are described for the dithiol-benzene molecule in contact with two Au electrodes using the k-point sampling method.
Kim Kwang S.
Kim Woo Youn
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