Electronic transport properties of phenylacetylene molecular junctions |
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Authors: | Liu Wen Cheng Jie Yan Cui-Xi Li Hai-Hong Wang Yong-Juan and Liu De-Sheng |
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Institution: | Physics and Information Engineering Department, Jining University, Qufu 273155, China; School of Physics, Shandong University, Jinan 250100, China |
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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. |
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Keywords: | phenylacetylene compound electronic transport rectification |
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