| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Electronic Properties of a Phenylacetylene Molecular Junction with Dithiocarboxylate Anchoring Group |
| LIU Wen1**, XIA Cai-Juan2, LIU De-Sheng1,3 |
1Physics and Information Engineering Department, Jining University, Qufu 273155
2School of Science, Xi'an Polytechnic University, Xi'an 710048
3School of Physics, Shandong University, Jinan 250100
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| Cite this article: |
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LIU Wen, XIA Cai-Juan, LIU De-Sheng 2013 Chin. Phys. Lett. 30 017303 |
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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 electrode-electrode distance is reduced, and the rectification ratio increases by 40% as the electrode-electrode distance is diminished from 16 ? to 15.7 ?. 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.
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Received: 27 September 2012
Published: 04 March 2013
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| PACS: |
73.22.-f
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(Electronic structure of nanoscale materials and related systems)
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73.61.Ph
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(Polymers; organic compounds)
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73.63.-b
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(Electronic transport in nanoscale materials and structures)
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