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author:

Zhang, R.-F. (Zhang, R.-F..) [1] | Yang, E. (Yang, E..) [2] | Li, Y. (Li, Y..) [3] (Scholars:李毅) | Lin, L.-X. (Lin, L.-X..) [4] | Ling, Q.-D. (Ling, Q.-D..) [5]

Indexed by:

Scopus CSCD

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.

Keyword:

First principle; Rectification; Thiol-ended oligosilane

Community:

  • [ 1 ] [Zhang, R.-F.]College of Materials Science and Engineering, Fujian Normal University, Fuzhou, 350007, China
  • [ 2 ] [Yang, E.]College of Materials Science and Engineering, Fujian Normal University, Fuzhou, 350007, China
  • [ 3 ] [Li, Y.]College of Chemistry, Fuzhou University, Fuzhou, 350116, China
  • [ 4 ] [Lin, L.-X.]College of Materials Science and Engineering, Fujian Normal University, Fuzhou, 350007, China
  • [ 5 ] [Ling, Q.-D.]College of Materials Science and Engineering, Fujian Normal University, Fuzhou, 350007, China

Reprint 's Address:

  • [Ling, Q.-D.]College of Materials Science and Engineering, Fujian Normal UniversityChina

Email:

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Source :

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:

WoS CC 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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