Predicting Finite-Bias Tunneling Current Properties from Zero-Bias Features: The Frontier Orbital Bias Dependence at an Exemplar Case of DNA Nucleotides in a Nanogap

The electrical current properties of single-molecule sensing devices based on electronic (tunneling) transport strongly depend on molecule frontier orbital energy, spatial distribution, and position with respect to the electrodes. Here, we present an analysis of the bias dependence of molecule front...

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Autores principales:	Ivana Djurišić, Vladimir P. Jovanović, Miloš S. Dražić, Aleksandar Ž. Tomović, Radomir Zikic
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	electronic transport single-molecule DNA and protein sequencing molecular level pinning electrostatic potential DFT+NEGF Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/c64bf4308d7b41a49e59f52bb237667f
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spelling	oai:doaj.org-article:c64bf4308d7b41a49e59f52bb237667f2021-11-25T18:31:46ZPredicting Finite-Bias Tunneling Current Properties from Zero-Bias Features: The Frontier Orbital Bias Dependence at an Exemplar Case of DNA Nucleotides in a Nanogap10.3390/nano111130212079-4991https://doaj.org/article/c64bf4308d7b41a49e59f52bb237667f2021-11-01T00:00:00Zhttps://www.mdpi.com/2079-4991/11/11/3021https://doaj.org/toc/2079-4991The electrical current properties of single-molecule sensing devices based on electronic (tunneling) transport strongly depend on molecule frontier orbital energy, spatial distribution, and position with respect to the electrodes. Here, we present an analysis of the bias dependence of molecule frontier orbital properties at an exemplar case of DNA nucleotides in the gap between H-terminated (3, 3) carbon nanotube (CNT) electrodes and its relation to transversal current rectification. The electronic transport properties of this simple single-molecule device, whose characteristic is the absence of covalent bonding between electrodes and a molecule between them, were obtained using density functional theory and non-equilibrium Green’s functions. As in our previous studies, we could observe two distinct bias dependences of frontier orbital energies: the so-called strong and the weak pinning regimes. We established a procedure, from zero-bias and empty-gap characteristics, to estimate finite-bias electronic tunneling transport properties, i.e., whether the molecular junction would operate in the weak or strong pinning regime. We also discuss the use of the zero-bias approximation to calculate electric current properties at finite bias. The results from this work could have an impact on the design of new single-molecule applications that use tunneling current or rectification applicable in high-sensitivity sensors, protein, or DNA sequencing.Ivana DjurišićVladimir P. JovanovićMiloš S. DražićAleksandar Ž. TomovićRadomir ZikicMDPI AGarticleelectronic transportsingle-moleculeDNA and protein sequencingmolecular level pinningelectrostatic potentialDFT+NEGFChemistryQD1-999ENNanomaterials, Vol 11, Iss 3021, p 3021 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	electronic transport single-molecule DNA and protein sequencing molecular level pinning electrostatic potential DFT+NEGF Chemistry QD1-999
spellingShingle	electronic transport single-molecule DNA and protein sequencing molecular level pinning electrostatic potential DFT+NEGF Chemistry QD1-999 Ivana Djurišić Vladimir P. Jovanović Miloš S. Dražić Aleksandar Ž. Tomović Radomir Zikic Predicting Finite-Bias Tunneling Current Properties from Zero-Bias Features: The Frontier Orbital Bias Dependence at an Exemplar Case of DNA Nucleotides in a Nanogap
description	The electrical current properties of single-molecule sensing devices based on electronic (tunneling) transport strongly depend on molecule frontier orbital energy, spatial distribution, and position with respect to the electrodes. Here, we present an analysis of the bias dependence of molecule frontier orbital properties at an exemplar case of DNA nucleotides in the gap between H-terminated (3, 3) carbon nanotube (CNT) electrodes and its relation to transversal current rectification. The electronic transport properties of this simple single-molecule device, whose characteristic is the absence of covalent bonding between electrodes and a molecule between them, were obtained using density functional theory and non-equilibrium Green’s functions. As in our previous studies, we could observe two distinct bias dependences of frontier orbital energies: the so-called strong and the weak pinning regimes. We established a procedure, from zero-bias and empty-gap characteristics, to estimate finite-bias electronic tunneling transport properties, i.e., whether the molecular junction would operate in the weak or strong pinning regime. We also discuss the use of the zero-bias approximation to calculate electric current properties at finite bias. The results from this work could have an impact on the design of new single-molecule applications that use tunneling current or rectification applicable in high-sensitivity sensors, protein, or DNA sequencing.
format	article
author	Ivana Djurišić Vladimir P. Jovanović Miloš S. Dražić Aleksandar Ž. Tomović Radomir Zikic
author_facet	Ivana Djurišić Vladimir P. Jovanović Miloš S. Dražić Aleksandar Ž. Tomović Radomir Zikic
author_sort	Ivana Djurišić
title	Predicting Finite-Bias Tunneling Current Properties from Zero-Bias Features: The Frontier Orbital Bias Dependence at an Exemplar Case of DNA Nucleotides in a Nanogap
title_short	Predicting Finite-Bias Tunneling Current Properties from Zero-Bias Features: The Frontier Orbital Bias Dependence at an Exemplar Case of DNA Nucleotides in a Nanogap
title_full	Predicting Finite-Bias Tunneling Current Properties from Zero-Bias Features: The Frontier Orbital Bias Dependence at an Exemplar Case of DNA Nucleotides in a Nanogap
title_fullStr	Predicting Finite-Bias Tunneling Current Properties from Zero-Bias Features: The Frontier Orbital Bias Dependence at an Exemplar Case of DNA Nucleotides in a Nanogap
title_full_unstemmed	Predicting Finite-Bias Tunneling Current Properties from Zero-Bias Features: The Frontier Orbital Bias Dependence at an Exemplar Case of DNA Nucleotides in a Nanogap
title_sort	predicting finite-bias tunneling current properties from zero-bias features: the frontier orbital bias dependence at an exemplar case of dna nucleotides in a nanogap
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/c64bf4308d7b41a49e59f52bb237667f
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Predicting Finite-Bias Tunneling Current Properties from Zero-Bias Features: The Frontier Orbital Bias Dependence at an Exemplar Case of DNA Nucleotides in a Nanogap

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