Carbon nanotube, graphene, nanowire, and molecule-based electron and spin transport phenomena using the non-equilibrium Green function method at the level of first principles theory
| dc.creator | Kim, Woo Youn | |
| dc.creator | Kim, Kwang S. | |
| dc.date | 2007-08-18 | |
| dc.date.accessioned | 2026-07-07T09:38:28Z | |
| dc.date.available | 2026-07-07T09:38:28Z | |
| dc.description | 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. | |
| dc.description | 20 pages, 14 figures. submitted | |
| dc.identifier | https://arxiv.org/abs/0708.2459 | |
| dc.identifier | http://arxiv.org/abs/0708.2459 | |
| dc.identifier | J. Comp. Chem. 29, 1073 (2008) | |
| dc.identifier | doi:10.1002/jcc.20865 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/160819 | |
| dc.subject | Mesoscale and Nanoscale Physics | |
| dc.subject | Materials Science | |
| dc.title | Carbon nanotube, graphene, nanowire, and molecule-based electron and spin transport phenomena using the non-equilibrium Green function method at the level of first principles theory | |
| dc.type | text |