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
Autor: | Ivana Djurišić, R. Zikic, Aleksandar Ž. Tomović, Miloš S. Dražić, Vladimir Jovanović |
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Jazyk: | angličtina |
Rok vydání: | 2021 |
Předmět: |
Work (thermodynamics)
DNA and protein sequencing General Chemical Engineering 02 engineering and technology Carbon nanotube 010402 general chemistry 01 natural sciences Article law.invention Rectification Position (vector) law electronic transport General Materials Science QD1-999 Quantum tunnelling Physics Condensed matter physics 021001 nanoscience & nanotechnology 0104 chemical sciences molecular level pinning Specific orbital energy Chemistry electrostatic potential DFT+NEGF Density functional theory single-molecule Electric current 0210 nano-technology |
Zdroj: | Nanomaterials, Vol 11, Iss 3021, p 3021 (2021) Nanomaterials Volume 11 Issue 11 |
ISSN: | 2079-4991 |
Popis: | 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. |
Databáze: | OpenAIRE |
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