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author:

Zhang Rong-Fang (Zhang Rong-Fang.) [1] | Yang E (Yang E.) [2] | Li Yi (Li Yi.) [3] (Scholars:李奕) | Lin Li-Xiang (Lin Li-Xiang.) [4] | Ling Qi-Dan (Ling Qi-Dan.) [5]

Indexed by:

SCIE CSCD

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.

Keyword:

first principle rectification thiol-ended oligosilane

Community:

  • [ 1 ] [Zhang Rong-Fang]Fujian Normal Univ, Coll Mat Sci & Engn, Fuzhou 350007, Peoples R China
  • [ 2 ] [Yang E]Fujian Normal Univ, Coll Mat Sci & Engn, Fuzhou 350007, Peoples R China
  • [ 3 ] [Lin Li-Xiang]Fujian Normal Univ, Coll Mat Sci & Engn, Fuzhou 350007, Peoples R China
  • [ 4 ] [Ling Qi-Dan]Fujian Normal Univ, Coll Mat Sci & Engn, Fuzhou 350007, Peoples R China
  • [ 5 ] [Li Yi]Fuzhou Univ, Coll Chem, Fuzhou 350116, Peoples R China

Reprint 's Address:

  • [Ling Qi-Dan]Fujian Normal Univ, Coll Mat Sci & Engn, Fuzhou 350007, Peoples R China

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Source :

CHINESE JOURNAL OF STRUCTURAL CHEMISTRY

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

CAS Journal Grade:4

Cited Count:

WoS CC Cited Count: 2

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 0

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