Computational evaluation of some optical and quantum electronics properties (performance) of an organic molecular switch

In this work, the switching mechanism of a molecular redox switch due to the application of an external electric field (along the X axis) was studied using density functional theory (DFT/TD-DFT), quantum theory of atom-in-molecule and Landauer theory. In this regard, some electronic, vibrational and...

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Bibliographic Details
Published inOptical and quantum electronics Vol. 56; no. 4
Main Authors Hadi, Hamid, Safari, Reza
Format Journal Article
LanguageEnglish
Published New York Springer US 30.01.2024
Subjects
Characterization and Evaluation of Materials
Computer Communication Networks
Electrical Engineering
Lasers
Optical Devices
Optics
Photonics
Physics
Physics and Astronomy
Quantum properties
Charge transport
DFT
Molecular switch
Landauer theory
QTAIM
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ISSN1572-817X
1572-817X
DOI10.1007/s11082-023-06221-6

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Summary:In this work, the switching mechanism of a molecular redox switch due to the application of an external electric field (along the X axis) was studied using density functional theory (DFT/TD-DFT), quantum theory of atom-in-molecule and Landauer theory. In this regard, some electronic, vibrational and optical properties of this molecular switch are calculated. In addition, the current–voltage (I–V) diagram, as well as Joule-like and Peltier-like ntermolecular phenomenological coefficients of this molecular switch, were calculated using Onsager linear Force-Flux law. When the electric field is applied along the X-axis (E x ) and its intensity increases to 40 × 10 –4 a.u, the studied molecular switch is turned on. In addition, the results of this study showed that applying an external electric field has a significant effect on the optical properties of this designed molecular switch.
ISSN:1572-817X
1572-817X
DOI:10.1007/s11082-023-06221-6