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Electronic Properties of a Phenylacetylene Molecular Junction with Dithiocarboxylate Anchoring Group.
- Source :
-
Chinese Physics Letters . Jan2013, Vol. 30 Issue 1, p1-4. 4p. - Publication Year :
- 2013
-
Abstract
- The electronic transport properties of a kind of phenylacetylene compound (4-mercaptophenyl)-phenylacetylene (MPPA) are studied by the first-principles method. A dithiocarboxylate conjugated linker (-CS2) is used to anchor the molecule to one gold electrode. Rectification behavior is observed, which is mainly brought about by the asymmetrical coupling of electrodes to the molecule. There is a drastic increase in current as the electrodeelectrode distance is reduced, and the rectification ratio increases by 40% as the electrode-electrode distance is diminished from 16Å to 15.7 Å. For comparison, we also perform simulations with the -CS2 linker replaced by thiol linkage. It shows an obvious reduction in current. We find that the stronger interface coupling induced by the -CS2 linker broadens transmission resonances near the Fermi energy, which leads to the current enhancement of the molecular junction with -CS2 linker. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 0256307X
- Volume :
- 30
- Issue :
- 1
- Database :
- Academic Search Index
- Journal :
- Chinese Physics Letters
- Publication Type :
- Academic Journal
- Accession number :
- 85951596
- Full Text :
- https://doi.org/10.1088/0256-307X/30/1/017303