Effects of metal-molecule contact and molecular structure on molecular electronic conduction in nonresonant tunneling regime: Alkyl versus conjugated molecules

Gunuk Wang, Tae Wook Kim, Yun Hee Jang, Takhee Lee

Research output: Contribution to journalArticle

41 Citations (Scopus)

Abstract

The effect of metal-molecule contacts and molecular structures on the electronic conduction of alkyl and conjugated molecular junctions in nonresonant tunneling regime was investigated based on a proposed multibarrier tunneling (MBT) model, where the molecular junction was decomposed into three individual barriers through the molecular body and metal-molecule contacts on either side of the molecule. The resistance-area product (RA), specific contact resistance (RC), and decay coefficients (βC, βP, βBody, and βo) were estimated for alkyl and two selected conjugated molecules (oligoacene and oligophenylene) between Au contacts, and the result of RA (alkyl) > RA (oligoacene) ≥ RA (oligophenylene) for a given molecular length was obtained from different decay coefficients for different molecules. By assuming the tunneling around the highest occupied molecular orbital of alkyl molecules (like a hole type tunneling), RC for alkanemonothiol and alkanedithiol junctions with various metallic (Ag, Cu, and Au) contacts was observed to decrease when metal work function was increased.

Original languageEnglish
Pages (from-to)13010-13016
Number of pages7
JournalJournal of Physical Chemistry C
Volume112
Issue number33
DOIs
Publication statusPublished - 2008 Aug 21
Externally publishedYes

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Molecular electronics
molecular electronics
Molecular structure
molecular structure
Metals
conduction
Molecules
metals
molecules
products
decay
Molecular orbitals
Contact resistance
coefficients
contact resistance
electric contacts
molecular orbitals
electronics

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Electronic, Optical and Magnetic Materials
  • Surfaces, Coatings and Films
  • Energy(all)

Cite this

Effects of metal-molecule contact and molecular structure on molecular electronic conduction in nonresonant tunneling regime : Alkyl versus conjugated molecules. / Wang, Gunuk; Kim, Tae Wook; Jang, Yun Hee; Lee, Takhee.

In: Journal of Physical Chemistry C, Vol. 112, No. 33, 21.08.2008, p. 13010-13016.

Research output: Contribution to journalArticle

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AU - Lee, Takhee

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N2 - The effect of metal-molecule contacts and molecular structures on the electronic conduction of alkyl and conjugated molecular junctions in nonresonant tunneling regime was investigated based on a proposed multibarrier tunneling (MBT) model, where the molecular junction was decomposed into three individual barriers through the molecular body and metal-molecule contacts on either side of the molecule. The resistance-area product (RA), specific contact resistance (RC), and decay coefficients (βC, βP, βBody, and βo) were estimated for alkyl and two selected conjugated molecules (oligoacene and oligophenylene) between Au contacts, and the result of RA (alkyl) > RA (oligoacene) ≥ RA (oligophenylene) for a given molecular length was obtained from different decay coefficients for different molecules. By assuming the tunneling around the highest occupied molecular orbital of alkyl molecules (like a hole type tunneling), RC for alkanemonothiol and alkanedithiol junctions with various metallic (Ag, Cu, and Au) contacts was observed to decrease when metal work function was increased.

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