Single-molecular diodes based on opioid derivatives

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• 作者：M. R. S. Siqueira ; S. M. Corrêa ; R. M. Gester ; J. Del Nero…
• 关键词：Molecular electronics ; Rectifying diode ; Tunneling diode ; Electron transport ; Non ; equilibrium Green’s functions ; Opioids
• 刊名：Journal of Molecular Modeling
• 出版年：2015
• 出版时间：December 2015
• 年：2015
• 卷：21
• 期：12
• 全文大小：2,271 KB
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• 作者单位：M. R. S. Siqueira (1)
  S. M. Corrêa (1)
  R. M. Gester (2)
  J. Del Nero (1)
  A. M. J. C. Neto (1)
  
  1. Departamento de Física, Universidade Federal do Pará, Belém, PA, 66075-110, Brazil
  2. Faculdade de Física, Universidade Federal do Sul e Sudeste do Pará, Marabá, PA, 68505-080, Brazil
  
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Computer Applications in Chemistry
  Biomedicine
  Molecular Medicine
  Health Informatics and Administration
  Life Sciences
  Computer Application in Life Sciences
  
• 出版者：Springer Berlin / Heidelberg
• ISSN：0948-5023

文摘

We propose an efficient single-molecule rectifier based on a derivative of opioid. Electron transport properties are investigated within the non-equilibrium Green’s function formalism combined with density functional theory. The analysis of the current–voltage characteristics indicates obvious diode-like behavior. While heroin presents rectification coefficient R>1, indicating preferential electronic current from electron-donating to electron-withdrawing, 3 and 6-acetylmorphine and morphine exhibit contrary behavior, R<1. Our calculations indicate that the simple inclusion of acetyl groups modulate a range of devices, which varies from simple rectifying to resonant-tunneling diodes. In particular, the rectification rations for heroin diodes show microampere electron current with a maximum of rectification (R=9.1) at very low bias voltage of ?.6 V and (R=14.3)?.8 V with resistance varying between 0.4 and 1.5 M Ω. Once most of the current single-molecule diodes usually rectifies in nanoampere, are not stable over 1.0 V and present electrical resistance around 10 M. Molecular devices based on opioid derivatives are promising in molecular electronics. Keywords Molecular electronics Rectifying diode Tunneling diode Electron transport Non-equilibrium Green’s functions Opioids