First Principle Study on the Rectification of Molecular Junctions Based on the Thiol-ended Oligosilane |
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Authors: | ZHANG Rong-Fang YANG E LI Yi LIN Li-Xiang LING Qi-Dan |
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Affiliation: | 1. College of Materials Science & Engineering,Fujian Normal University,Fuzhou 350007,China 2. College of Chemistry,Fuzhou University,Fuzhou 350116,China |
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Abstract: | The electron transport properties of various molecular junctions based on the thiol-ended oligosilane are investigated through density functional theory combined with non-equilibrium Green's function formalism. Our calculations show that oligosilanes doped by the phenyl and-C10H6 groups demonstrate better rectifying effect and their rectification ratios are up to 15.41 and 65.13 for their molecular junctions. The current-voltage(I-V) curves of all the Au/ modified oligosilane/Au systems in this work are illustrated by frontier molecular orbitals, transmission spectra and density of states under zero bias. And their rectifying behaviors are analyzed through transmission spectra. |
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Keywords: | first principle thiol-ended oligosilane rectification |
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