Electronic transport properties of phenylacetylene molecular junctions

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

中国物理B ›› 2011, Vol. 20 ›› Issue (10): 107302-107302.doi: 10.1088/1674-1056/20/10/107302

Electronic transport properties of phenylacetylene molecular junctions

刘文¹, 程杰¹, 闫翠霞¹, 李海宏¹, 王永娟¹, 刘德胜²

(1)Physics and Information Engineering Department, Jining University, Qufu 273155, China; (2)Physics and Information Engineering Department, Jining University, Qufu 273155, China; School of Physics, Shandong University, Jinan 250100, China

收稿日期:2011-03-30 修回日期:2011-06-08 出版日期:2011-10-15 发布日期:2011-10-15
基金资助:
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).

Electronic transport properties of phenylacetylene molecular junctions

Liu Wen(刘文)^a), Cheng Jie(程杰)^a), Yan Cui-Xia(闫翠霞)^a), Li Hai-Hong(李海宏)^a), Wang Yong-Juan(王永娟)^a), and Liu De-Sheng(刘德胜)^a)b)†

^a Physics and Information Engineering Department, Jining University, Qufu 273155, China; ^b School of Physics, Shandong University, Jinan 250100, China

Received:2011-03-30 Revised:2011-06-08 Online:2011-10-15 Published:2011-10-15
Supported by:
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).

摘要/Abstract

摘要： 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.

关键词: phenylacetylene compound, electronic transport, rectification

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.

Key words: phenylacetylene compound, electronic transport, rectification

中图分类号: (Electronic transport in nanoscale materials and structures)

73.63.-b

85.65.+h (Molecular electronic devices)

刘文, 程杰, 闫翠霞, 李海宏, 王永娟, 刘德胜. Electronic transport properties of phenylacetylene molecular junctions[J]. 中国物理B, 2011, 20(10): 107302-107302.

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[J]. Chin. Phys. B, 2011, 20(10): 107302-107302.

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Electronic transport properties of phenylacetylene molecular junctions

Electronic transport properties of phenylacetylene molecular junctions

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