Electrical conductivity of dithiophene-based diblock molecular junctions

Ahmed M. El-Nahas, Ahmed Gamea, Morad M. El-Hendawy, Kazunari Yoshizawa

Research output: Contribution to journalArticle

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Abstract

Electron transport through a diblock molecule containing dithiophene moiety (Diheterocyclopentadiene Dithiophene Dithiol, DXDTDT) has been studied using non-equilibrium Green's function approach combined with density functional theory. I-V characteristics of five molecular junctions were calculated. The results obtained show a modest current rectification of RR = 1.7–3.4 with the highest rectification ratio (RR = 3.4) was recorded for DBDTDT at 0.3 V. A little negative differential resistance (NDR) behavior was reported for Diborole Dithiophene Dithiol (DBDTDT), Disilole Dithiophene Dithiol (DSiDTDT), and Diarisole Dithiophene Dithiol (DADTDT), with a peak-valley ratio (PVR) range from 1.00 to 1.21. Our findings have been interpreted in terms of transmission spectra and molecular projected self-consistent Hamiltonian.

Original languageEnglish
Pages (from-to)64-74
Number of pages11
JournalComputational and Theoretical Chemistry
Volume1099
DOIs
Publication statusPublished - Jan 1 2017

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Electric Conductivity
thiols
electrical resistivity
rectification
Hamiltonians
Electron Transport
Green's function
Density functional theory
valleys
Green's functions
dithiol
density functional theory
Molecules
molecules
electrons

All Science Journal Classification (ASJC) codes

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

Electrical conductivity of dithiophene-based diblock molecular junctions. / El-Nahas, Ahmed M.; Gamea, Ahmed; El-Hendawy, Morad M.; Yoshizawa, Kazunari.

In: Computational and Theoretical Chemistry, Vol. 1099, 01.01.2017, p. 64-74.

Research output: Contribution to journalArticle

El-Nahas, Ahmed M. ; Gamea, Ahmed ; El-Hendawy, Morad M. ; Yoshizawa, Kazunari. / Electrical conductivity of dithiophene-based diblock molecular junctions. In: Computational and Theoretical Chemistry. 2017 ; Vol. 1099. pp. 64-74.
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