Electronic transport properties of phenylacetylene molecular junctions

doi:10.1088/1674-1056/20/10/107302

Abstract Electronic transport properties of a kind of phenylacetylene compound— (4-mercaptophenyl)-phenylacetylene are calculated by the first-principles method in the framework of density functional theory and the nonequilibrium Green's function formalism. The molecular junction shows an obvious rectifying behaviour at a bias voltage larger than 1.0 V. The rectification effect is attributed to the asymmetry of the interface contacts. Moreover, at a bias voltage larger than 2.0 V, which is not referred to in a relevant experiment [Fang L, Park J Y, Ma H, Jen A K Y and Salmeron M 2007 Langmuir 23 11522], we find a negative differential resistance phenomenon. The negative differential resistance effect may originate from the change of the delocalization degree of the molecular orbitals induced by the bias.

Keywords: phenylacetylene compound electronic transport rectification

Received: 30 March 2011
Revised: 08 June 2011
Accepted manuscript online:

PACS:	73.63.-b	(Electronic transport in nanoscale materials and structures)
	85.65.+h	(Molecular electronic devices)
	31.15.ar

Fund: Project supported by the Special Funds of the National Natural Science Foundation of China (Grant No. 11047148) and the Jining University Research Program, China (Grant No. 2010QNKJ04).

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Liu Wen(刘文), Cheng Jie(程杰), Yan Cui-Xia(闫翠霞), Li Hai-Hong(李海宏), Wang Yong-Juan(王永娟), and Liu De-Sheng(刘德胜) Electronic transport properties of phenylacetylene molecular junctions 2011 Chin. Phys. B 20 107302

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