Theoretical investigation of electronic transport mechanism in molecular junction by tunneling

Moura-Moreira, Mayra; Ferreira, D.F.S.; Nero, Jordan Del

doi:10.1016/j.physb.2020.412705

Cited by 3 publications

(3 citation statements)

References 41 publications

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“…Under the bias application, we obtained and analyzed the transport properties of electronic current ( I ) versus the bias application ( V ) ( I – V curve), differential conductance (d I /d V ) versus V and transmission spectra ( T ) versus V and with the energy states ( E ) (the Fermi level was set as zero) for all nanodevices. The transition voltage spectroscopy analysis (TVS) 49,50 using the Fowler–Nordheim (FN) 51 and Millikan–Lauritisen (ML) 52 plots were also investigated for the acPOPGR-PO case.…”

Section: Resultsmentioning

confidence: 99%

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Electronic and transport properties of new carbon nanoribbons with 5–8–5 carbon rings: tuning stability by the edge shape effect

Mota

Silva

Nero

2022

Phys. Chem. Chem. Phys.

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Section: Resultsmentioning

confidence: 99%

“…To see if this actually happens, we carried out TVS analysis (Fig. 8) 49,50 plotting the FN 51 (ln( I / V 2 ) − (1/ V )) and ML 52 (ln( I ) − (1/ V )) curves. We see from Fig.…”

Section: Resultsmentioning

confidence: 99%

Electronic and transport properties of new carbon nanoribbons with 5–8–5 carbon rings: tuning stability by the edge shape effect

Mota

Silva

Nero

2022

Phys. Chem. Chem. Phys.

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“…The molecular junction with one or several molecules adsorbed between two electrodes has been widely studied both experimentally and theoretically in the past several decades [1][2][3][4][5][6]. Different electric functions such as rectification effect [7], switching effect [8,9] and negative differential resistance effect [9] are closely associated with electrode materials, chemical properties of molecular wires, and the binding interaction between electrodes and molecular anchors.…”

Section: Introductionmentioning

confidence: 99%

Binding structure, breaking forces and conductance of Au-Octanedithiol-Au molecular junction under stretching processes: a DFT-NEGF study

Guan¹,

Cai²,

Ma³

et al. 2022

Nanotechnology

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Au-n-octanedithiol-Au molecular junction (Au-SC8S-Au) has been investigated using density functional theory (DFT) combined with the non-equilibrium Green’s function (NEGF) approach. Theoretically calculated results are used to build the relationship between the interface binding structures and single-molecule quantum conductance of n-octanedithiol (SC8S) embodied in a gold nanogap with or without stretching forces. To understand the electron transport mechanism in the single molecular nanojunction, we designed three types of Au-SC8S-Au nanogaps, including flat electrode through an Au atom connecting (Model I), top-pyramidal or flat electrodes with the molecule adsorbing directly (Model II), and top-pyramidal Au electrodes with Au atomic chains (Model III). We first determined the optimized structures of different Au-SC8S-Au nanogaps, and then predicted the distance-dependent stretching force and conductance in each case. Our calculated results show that in the Model I with an Au atom bridging the flat Au (111) gold electrodes and the SC8S molecule, the conductance decreases exponentially before the fracture of Au-Au bond, in a good agreement with the experimental conductance in the literature. For the top-pyramidal electrode Models II and III, the magnitudes of molecular conductance are larger than that in Model I. Our theoretical calculations also show that the Au-Au bond fracture takes place in Models I and III, while the Au-S bond fracture appears in Model II. This is explained due to the total strength of three synergetic Au-Au bonds stronger than an Au-S bond in Model II. This is supported from the broken force about 2 nN for the Au-Au bond and 3 nN for the Au-S bond.

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Contact spacing controls the on-current for all-carbon field effect transistors

et al. 2021

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All-carbon field-effect transistors, which combine carbon nanotubes and graphene hold great promise for many applications such as digital logic devices and single-photon emitters. However, the understanding of the physical properties of carbon nanotube (CNT)/graphene hybrid systems in such devices remained limited. In this combined experimental and theoretical study, we use a quantum transport model for field-effect transistors based on graphene electrodes and CNT channels to explain the experimentally observed low on currents. We find that large graphene/CNT spacing and short contact lengths limit the device performance. We have also elucidated in this work the experimentally observed ambipolar transport behavior caused by the flat conduction- and valence-bands and describe non-ideal gate-control of the contacts and channel region by the quantum capacitance of graphene and the carbon nanotube. We hope that our insights will accelerate the design of efficient all-carbon field-effect transistors.

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Theoretical investigation of electronic transport mechanism in molecular junction by tunneling

Cited by 3 publications

References 41 publications

Electronic and transport properties of new carbon nanoribbons with 5–8–5 carbon rings: tuning stability by the edge shape effect

Electronic and transport properties of new carbon nanoribbons with 5–8–5 carbon rings: tuning stability by the edge shape effect

Binding structure, breaking forces and conductance of Au-Octanedithiol-Au molecular junction under stretching processes: a DFT-NEGF study

Contact spacing controls the on-current for all-carbon field effect transistors

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