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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:
[email protected], 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:
[email protected], National Institute of Advanced Industrial Science and Technology (AIST), Nanotechnology Research Institute (NRI), 1-1-1 Umezono, Tsukuba, Ibaraki, 305-8568, Japan
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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

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