Nano Archive

First principles study of the I-V characteristics of the alkane-thiols nano-molecular wires

Aghaie, H. and Gholami, M. R. and Ganjia, M. D. and Taghavi, M. M. (2009) First principles study of the I-V characteristics of the alkane-thiols nano-molecular wires. Current Applied Physics, 9 . p. 367. ISSN 1567-1739

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Abstract

We report a density functional non-equilibrium Green's function study of electrical transport in a single molecular conductor consisting of an ethane-dithiolate (C2H4S2) Molecular wire with two sulfur end groups bonded to the Au(1 1 1) electrodes. We show that the Current was increased by increasing the external voltage biases. The projected density of states (PDOS) and transmission coefficients T(E) under various external voltage biases are analyzed, and it suggests that the variation of the coupling between the molecule and the electrodes with external bias leads to the increase of the current. Furthermore, the investigation of the transport properties of the pentane-dithiolate (C5H10S2) molecular wire shows that the pentane-dithiolate molecular wire has a lower conductivity than the ethanedithiolate wire. (C) 2008 Elsevier B.V. All rights reserved.

Item Type:Article
Subjects:Physical Science > Nanophysics
Physical Science > Nano objects
Material Science > Nanochemistry
Material Science > Nanostructured materials
Divisions:Faculty of Engineering, Science and Mathematics > School of Physics
Faculty of Engineering, Science and Mathematics > School of Chemistry
ID Code:7328
Deposited By:JNCASR
Deposited On:04 Nov 2009 07:48
Last Modified:04 Nov 2009 07:48

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