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

Kim, Woo Youn and Kim, Kwang S. (2008) Carbon nanotube, graphene, nanowire, and molecule-based electron and spin transport phenomena using the nonequilibrium Green's function method at the level of first principles theory. JOURNAL OF COMPUTATIONAL CHEMISTRY, 29 (7). pp. 1073-1083.

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Official URL: http://www3.interscience.wiley.com/journal/1178598...

Abstract

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.

Item Type:Article
Uncontrolled Keywords:nanoelectronics; molecular electronics; spintronics; quantum conductance; nonequilibrium Green's function; Keldish formalism; carbon nanotube; graphene; nanowire; density functional theory
Subjects:Physical Science > Nanoelectronics
Physical Science > Quantum phenomena
Material Science > Nanochemistry
ID Code:2412
Deposited By:Farnush Anwar
Deposited On:07 Jan 2009 10:28
Last Modified:09 Jan 2009 13:49

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