Electrode-molecule interface effects on molecular conductance

P. Tarakeshwar; J. J. Palacios; Dae M. Kim

doi:10.1109/TNANO.2008.2005306

Electrode-molecule interface effects on molecular conductance

P. Tarakeshwar, J. J. Palacios, Dae M. Kim

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

Abstract

The interaction of an organic molecule with metal electrodes possessing various work functions and atomic species is investigated by ab initio calculations. The results indicate that the chemical nature of the atomic species of the electrode and interface geometry elicit significant changes in both the physical structure and electronic properties at distances as great as 1 nm from the interface. Also, the metal electrodes having similar work functions contacting the same molecule give rise to different transmission profiles, thereby leading to widely varying I-V characteristics.

Original language	English (US)
Article number	4610966
Pages (from-to)	16-21
Number of pages	6
Journal	IEEE Transactions on Nanotechnology
Volume	8
Issue number	1
DOIs	https://doi.org/10.1109/TNANO.2008.2005306
State	Published - Jan 2009
Externally published	Yes

Keywords

Interface phenomena
Molecular electronics
Quantum wires
Schottky contacts

ASJC Scopus subject areas

Computer Science Applications
Electrical and Electronic Engineering

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10.1109/TNANO.2008.2005306

Cite this

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abstract = "The interaction of an organic molecule with metal electrodes possessing various work functions and atomic species is investigated by ab initio calculations. The results indicate that the chemical nature of the atomic species of the electrode and interface geometry elicit significant changes in both the physical structure and electronic properties at distances as great as 1 nm from the interface. Also, the metal electrodes having similar work functions contacting the same molecule give rise to different transmission profiles, thereby leading to widely varying I-V characteristics.",

keywords = "Interface phenomena, Molecular electronics, Quantum wires, Schottky contacts",

author = "P. Tarakeshwar and Palacios, {J. J.} and Kim, {Dae M.}",

note = "Funding Information: Manuscript received April 16, 2007. First published September 3, 2008; current version published January 16, 2009. This work was supported in part by the Ministry of Education and Science (MEC), Spain under Grant MAT 2007-65487 and Grant CONSOLIDER 2007-00010. The review of this paper was arranged by Associate Editor R. Lake. Funding Information: P. Tarakeshwar and D. M. Kim would like to acknowledge the computing support from the Korea Institute of Science and Technology Information (KISTI) supercomputing center.",

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AU - Kim, Dae M.

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AB - The interaction of an organic molecule with metal electrodes possessing various work functions and atomic species is investigated by ab initio calculations. The results indicate that the chemical nature of the atomic species of the electrode and interface geometry elicit significant changes in both the physical structure and electronic properties at distances as great as 1 nm from the interface. Also, the metal electrodes having similar work functions contacting the same molecule give rise to different transmission profiles, thereby leading to widely varying I-V characteristics.

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KW - Schottky contacts

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Electrode-molecule interface effects on molecular conductance

Abstract

Keywords

ASJC Scopus subject areas

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