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 nonequil...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.展开更多
基金supported by the Special Funds of the National Natural Science Foundation of China (Grant No. 11047148)the Jining University Research Program, China (Grant No. 2010QNKJ04)
文摘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.
