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Journal of Computational Electronics
Erschienen in: Journal of Computational Electronics 3/2020

16.06.2020

First-principles study of 2,6-dimethyl-3,5-heptanedione: a β-diketone molecular switch induced by hydrogen transfer

verfasst von: Zahra Sayyar, Mohammad Vakili, Ayoub Kanaani, Hossein Eshghi

Erschienen in: Journal of Computational Electronics | Ausgabe 3/2020

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Abstract

In this research, using nonequilibrium green’s function integrated with density functional theory, we investigate the electronic transport properties of a β-diketone (2,6-dimethyl-3,5-heptanedione) molecular wire induced by hydrogen transfer. The title molecule can be converted between two enol and keto forms. The electronic transmission factors, spatial spreading of molecular projected self-consistent Hamiltonian orbitals, on–off ratio, I–V characteristics, three different adsorption types (hollow, top, and bridge), the alteration of the electrode materials, Y, (Y = Au, Ag, and Pt), and HOMO–LUMO gaps relevant to these forms are thoroughly discussed. It can be concluded that due to the deformation of the title molecule (enol → keto), there is a noticeable change in conductivity. As a result of this deformation, the conductivity is switched from on state (high conductivity and low resistance) to off state (low conductivity and high resistance).

Graphic abstract

Vorheriger Artikel A first-principles theoretical study of the electronic and optical properties of twisted bilayer GaN structures
Nächster Artikel Computational analysis to understand the performance difference between two small-molecule acceptors differing in their terminal electron-deficient group

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Metadaten
Titel
First-principles study of 2,6-dimethyl-3,5-heptanedione: a β-diketone molecular switch induced by hydrogen transfer
verfasst von
Zahra Sayyar
Mohammad Vakili
Ayoub Kanaani
Hossein Eshghi
Publikationsdatum
16.06.2020
Verlag
Springer US
Erschienen in
Journal of Computational Electronics / Ausgabe 3/2020
Print ISSN: 1569-8025
Elektronische ISSN: 1572-8137
DOI
https://doi.org/10.1007/s10825-020-01525-2

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