Hostname: page-component-6bf8c574d5-8gtf8 Total loading time: 0 Render date: 2025-02-22T08:18:41.383Z Has data issue: false hasContentIssue false
  • English
  • Français

Ab inito Calculation of Electron Transport Through Single Molecules by the RTM/NEGF Method

Published online by Cambridge University Press:  01 February 2011

Kenji Hirose  and
Nobuhiko Kobayashi
Kenji Hirose
Affiliation:
hirose@frl.cl.nec.co.jp, Fundamental and Environmental Research Laboratories,, NEC Corporation, 34 Miyukigaoka,, Tsukuba, Ibaraki, 305-8501, Japan, +81-29-850-1583, +81-29-856-6139
Nobuhiko Kobayashi
Affiliation:
n-kobayashi@aist.go.jp, National Institute of Advanced Industrial Science and Technology (AIST), Nanotechnology Research Institute (NRI), 1-1-1 Umezono, Tsukuba, Ibaraki, 305-8568, Japan
Get access

Abstract

Using the recursion-transfer-matrix (RTM) method, which is a powerful method to obtain accurate scattering waves, combined with non-equilibrium Green's function (NEGF) method, we study the transport properties through single molecules sandwiched between electrodes with finite bias voltages. Especially, we investigate the effects of atomic-scale contacts on the I-V characteristics. We find strong nonlinear behaviors appear in the I-V characteristics when the atomic-scale contact at one electrode is not formed well.

Keywords

simulationnanostructurenanoscale
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 938: Symposium N – Molecular-Scale Electronics , 2006 , 0938-N01-05
Copyright
Copyright © Materials Research Society 2006

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

1 Reed, M. A., Zhou, C., Muller, C. J., Buring, T. P., and Tour, J. M., Science 278, 252 (1997).Google Scholar
Heath, J. R. and Ratner, M. A., “Molecular Electronics”, Phys. Today, 56, 43 (2003).Google Scholar
2 Hirose, K. and Tsukada, M., Phys. Rev. Lett., 73, 150 (1994); Phys. Rev. B 51, 5278 (1995).Google Scholar
3 Meir, Y. and Wingreen, N. S., Phys. Rev. Lett., 68, 2512 (1992).Google Scholar
Haug, H. and Jauho, A.-P., Quantum Kinetics in Transport and Optics of Semiconductor, (Springer, Berlin, 1996).Google Scholar
4 The non-local parts of pseudopotential are included following the procedure in Hirose, K., Kobayashi, N., and Tsukada, M., Phys. Rev. B 69, 245412 (2004).Google Scholar
5 Tayor, J., Guo, H., and Wang, J., Phys. Rev. B 63, 245407 (2001).Google Scholar
Xue, Y., Datta, S., and Ratner, M. A., Chem. Phys. 281, 151 (2002).Google Scholar
Brandbyge, M., Mozos, J.-L., Ordejon, P., Taylor, J., and Stokbro, K., Phys. Rev. B 65, 165401 (2002).Google Scholar
6 Datta, S., Electronic Transport in Mesoscopic Systems, (Cambridge University Press, Cambridge, England, 1995).Google Scholar
7 Kushmerick, J. G., Naciri, J., Yang, J. C., and Shashidhar, R., Nano Letters 3, 897 (2002).Google Scholar
Reichert, J., Weber, H. B., Mayor, M., and Lohneysen, H. v., Appl. Phys. Lett., 82, 4137 (2003).Google Scholar
8 Here r s is the inter-particle distance in units of Bohr radius.Google Scholar
9 Ventra, M. Di, Pantelides, S. T., and Lang, N. D., Phys. Rev. Lett., 84, 979 (2000).Google Scholar
10 Reichert, J., Ochs, R., Beckmann, D., Weber, H. B., Mayor, M., and Lohneysen, H. v., Phys. Rev. Lett., 88, 176804 (2002).Google Scholar
11 Kushmerick, J. G., Holt, D. B., Yang, J. C., Naciri, J., Moore, M. H., and Shashidhar, R., Phys. Rev. Lett., 89, 086802 (2002).Google Scholar