Electrical conductivity of dithiophene-based diblock molecular junctions

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

研究成果: ジャーナルへの寄稿学術誌査読

2 被引用数 (Scopus)

抄録

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.

本文言語英語
ページ(範囲)64-74
ページ数11
ジャーナルComputational and Theoretical Chemistry
1099
DOI
出版ステータス出版済み - 1月 1 2017

!!!All Science Journal Classification (ASJC) codes

  • 生化学
  • 凝縮系物理学
  • 物理化学および理論化学

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