Destructive-quantum-interference suppression in crown ether single molecule junction★
Chemistry and Physiology Department, Veterinary Medicine College, Al-Qasim Green University,
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Received in final form: 10 April 2020
Published online: 10 June 2020
The electronic transmission coefficient of X-crown ether-Y (X = 3Y ;Y = 4, 5, and 6) have been investigated using density functional theory and Green’s function approximation incorporated with the Hückel method. The results illustrate unexpected role of the oxygen atoms to highly enhance charge transport in the crown ether molecules by moving the destructive quantum interferences (QI) close to the Fermi level. Such slight shifting creates a beneficial peak-valley pattern in the transmission spectra that facilitates the ON/OFF variation. Moreover, the length of the crown ether rings offers an insignificant impact on electronic transmission. Hence, we believe that these findings would deepen our understanding of QI patterns and exploit crown ether molecules more practically and efficiently in molecular devices.
Key words: Mesoscopic and Nanoscale Systems
Supplementary material in the form of one pdf file available from the Journal web page at https://doi.org/10.1140/epjb/e2020-100573-6.
© EDP Sciences / Società Italiana di Fisica / Springer-Verlag GmbH Germany, part of Springer Nature, 2020