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Abstract:
he 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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Jiegou Huaxue
ISSN: 0254-5861
CN: 35-1112/TQ
Year: 2015
Issue: 6
Volume: 34
Page: 813-821
0 . 5 3 8
JCR@2015
5 . 9 0 0
JCR@2023
ESI Discipline: CHEMISTRY;
ESI HC Threshold:265
JCR Journal Grade:4
Cited Count:
SCOPUS Cited Count: 2
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 2
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