Citation: ZHANG Rong-Fang，YANG E， LI Yi， LIN Li-Xiang， LING Qi-Dan. First Principle Study on the Rectification of Molecular Junctions Based on the Thiol-ended Oligosilane[J]. Chinese Journal of Structural Chemistry, ;2015, 34(6): 813-821. doi: 10.14102/j.cnki.0254-5861.2011-0590 shu

First Principle Study on the Rectification of Molecular Junctions Based on the Thiol-ended Oligosilane

ZHANG Rong-Fang，YANG E， LI Yi， LIN Li-Xiang， LING Qi-Dan ^a

1.
a College of Materials Science & Engineering, Fujian Normal University, Fuzhou 350007, China;
2.
b College of Chemistry, Fuzhou University, Fuzhou 350116, China

Received Date: 1 December 2014
Available Online: 2 March 2015
Fund Project: and Program for Innovative Research Team in Science and Technology in Fujian Province University (IRTSTFJ) (FJSDJK2012063)

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.
- first principle,
- thiol-ended oligosilane,
- rectification
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