Theoretical and modelling investigation of pendant groups effect on quantum interference for single-molecule junctions

Al-Owaedi, Oday A.

doi:10.1039/d4ra01463d

RSC Adv.

2024

DOI: 10.1039/d4ra01463d

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Theoretical and modelling investigation of pendant groups effect on quantum interference for single-molecule junctions

Oday A. Al-Owaedi

Abstract: Impacts of meta-connectivity and pendant groups are robust parameters controlling the destructive quantum interference (DQI) and improve thermoelectric properties of meta-OPE molecules making them suitable materials for thermoelectric applications.

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Cited by 4 publications

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Azaindole: A Candidate Anchor for Regulating Charge Polarity and Inducing Resonance Transmission at the Fermi Level via Dehydrogenation

Wang,

Zhou,

et al. 2024

J. Phys. Chem. A

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Tuning the polarity of charge carriers is essential for designing molecular logic devices in molecular electronics. In this study, the electrical transport properties of a family of azaindole-anchored single-molecule junctions have been investigated using density functional theory combined with the nonequilibrium Green's function method. The obtained results reveal that dehydrogenation is an effective method for reversing the polarity of charge carriers. The molecular junctions based on the entire azaindole unit are n-type and contain electrons as the principal charge carriers, whereas the dehydrogenated junctions are p-type and contain holes as the main carriers. Furthermore, the azaindole anchors undergo a transition from an electron-rich to an electron-deficient state due to dehydrogenation, which is the original cause of the charge carrier polarity conversion. Dehydrogenated molecular junctions also exhibit the Fermi pinning effect and a sharp highest occupied molecular orbital (HOMO) resonance peak at the Fermi level. In addition, using Pt electrodes instead of Au electrodes is a means of producing a HOMO resonance peak a for azaindole-based molecular junctions. This work demonstrates the enormous potential of utilizing azaindole-anchored molecular junctions for the implementation of molecular logic and multifunctional molecular devices.

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Azaindole: A Candidate Anchor for Regulating Charge Polarity and Inducing Resonance Transmission at the Fermi Level via Dehydrogenation

Wang,

Zhou,

et al. 2024

J. Phys. Chem. A

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Thermoelectric signature of d-orbitals in tripod-based molecular junctions

Al-Owaedi,

Najeeb,

Aldulaimi

et al. 2024

Mater. Adv.

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Quantum interference features and thermoelectric properties of macrocyclic-single molecules: theoretical and modelling investigation

Halboos,

Al-Owaedi,

Al-Robayi

2024

Nanoscale Adv.

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Theoretical and modelling investigation of pendant groups effect on quantum interference for single-molecule junctions

Abstract: Impacts of meta-connectivity and pendant groups are robust parameters controlling the destructive quantum interference (DQI) and improve thermoelectric properties of meta-OPE molecules making them suitable materials for thermoelectric applications.

Cited by 4 publications

References 113 publications

Azaindole: A Candidate Anchor for Regulating Charge Polarity and Inducing Resonance Transmission at the Fermi Level via Dehydrogenation

Azaindole: A Candidate Anchor for Regulating Charge Polarity and Inducing Resonance Transmission at the Fermi Level via Dehydrogenation

Thermoelectric signature of d-orbitals in tripod-based molecular junctions

Quantum interference features and thermoelectric properties of macrocyclic-single molecules: theoretical and modelling investigation

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