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
Apstrakt
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 finit...e-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.
Ključne reči:
single-molecule / molecular level pinning / electrostatic potential / electronic transport / DNA and protein sequencing / DFT plus NEGFIzvor:
Nanomaterials, 2021, 11, 11Izdavač:
- MDPI, Basel
Finansiranje / projekti:
- Ministarstvo nauke, tehnološkog razvoja i inovacija Republike Srbije, institucionalno finansiranje - 200053 (Univerzitet u Beogradu, Institut za multidisciplinarna istraživanja) (RS-200053)
- Swiss National Science Foundation (SCOPES)Swiss National Science Foundation (SNSF) [152406]
- FP7-NMP
- project acronym nanoDNA sequencing [GA214840]
- FP7-NMP]
DOI: 10.3390/nano11113021
ISSN: 2079-4991
PubMed: 34835784
WoS: 000724082500001
Scopus: 2-s2.0-85118689935
Institucija/grupa
Institut za multidisciplinarna istraživanjaTY - JOUR AU - Djurišić, Ivana AU - Jovanović, Vladimir P. AU - Dražić, Miloš AU - Tomović, Aleksandar AU - Žikić, Radomir PY - 2021 UR - http://rimsi.imsi.bg.ac.rs/handle/123456789/1493 AB - 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. PB - MDPI, Basel T2 - Nanomaterials T1 - 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 IS - 11 VL - 11 DO - 10.3390/nano11113021 ER -
@article{ author = "Djurišić, Ivana and Jovanović, Vladimir P. and Dražić, Miloš and Tomović, Aleksandar and Žikić, Radomir", year = "2021", abstract = "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.", publisher = "MDPI, Basel", journal = "Nanomaterials", 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", number = "11", volume = "11", doi = "10.3390/nano11113021" }
Djurišić, I., Jovanović, V. P., Dražić, M., Tomović, A.,& Žikić, R.. (2021). 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. in Nanomaterials MDPI, Basel., 11(11). https://doi.org/10.3390/nano11113021
Djurišić I, Jovanović VP, Dražić M, Tomović A, Žikić R. 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. in Nanomaterials. 2021;11(11). doi:10.3390/nano11113021 .
Djurišić, Ivana, Jovanović, Vladimir P., Dražić, Miloš, Tomović, Aleksandar, Žikić, Radomir, "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" in Nanomaterials, 11, no. 11 (2021), https://doi.org/10.3390/nano11113021 . .