Electron transport through polyene junctions in between carbon nanotubes: An ab initio realization

Chen, Yiing Rei; Chen, Kai Yu; Dou, Kun Peng; Tai, Jung Shen; Lee, Hsin Han; Kaun, Chao-Cheng

doi:10.1016/j.carbon.2015.06.085

Cited by 3 publications

(4 citation statements)

References 34 publications

(50 reference statements)

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“…The ab initio central (E F ) features exhibit shifts with respect to the iterative method results. This is due to charge transfer, as discussed before in the literature 34 , and maps to the TB model as a slightly negative effective molecular on-site energy. Other than this, the most obvious discrepancy mainly lies in the energy scale, as shown by the shifts between relative off-center features from both approaches.…”

Section: Resultsmentioning

confidence: 62%

“…As the idea of a single-molecule transistor is gradually realized in these systems, the properties of the CNT leads and the details of the molecule-CNT contact are both crucial for further pursuit. Interference effect [33][34][35] , among all the above, should accompany the formation of multi-molecule junctions in between CNT leads, and is an example that illustrates the interplay between the two roles.…”

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confidence: 99%

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Ab Initio and Theoretical Study on Electron Transport through Polyene Junctions in between Carbon Nanotube Leads of Various Cuts

Chen

Lin

Chan

et al. 2020

Sci Rep

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In this study we look into the interference effect in multi-thread molecular junctions in between carbonnanotube (CNT) electrodes of assorted edges. From the tube end into the tube bulk of selected CNTs, we investigate surface Green's function and layer-by-layer local density of states (LDOS), and find that both the cross-cut and the angled-cut armchair CNTs exhibit 3-layer-cycled LDOS oscillations. Moreover, the angled-cut armchair CNTs, which possess a zigzag rim at the cut, exhibit not only the oscillations, but also edge state component that decays into the tube bulk. In the case of cross-cut zigzag CNTs, the LDOS shows no sign of oscillations, but prominent singularity feature due to edge states. With these cut CNTs as leads, we study the single-polyene and two-polyene molecular junctions via both ab initio and tight-binding model approaches. While the interference effect between transport channels is manifested through our results, we also differentiate the contributions towards transmission from the bulk states and the edge states, by understanding the difference in the Green's functions obtained from direct integration method and iterative method, separately.

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Section: Resultsmentioning

confidence: 62%

mentioning

confidence: 99%

Ab Initio and Theoretical Study on Electron Transport through Polyene Junctions in between Carbon Nanotube Leads of Various Cuts

Chen

Lin

Chan

et al. 2020

Sci Rep

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Section: Introductionmentioning

confidence: 99%

“…Carbon nanowires, such as carbon nanotube (CNT) and graphene nanoribbon (GNR), offer seamless coupling to molecules − and circumvent the significant effects from metallic contacts, − giving alternating opportunities to probe collective/cooperative , and contact effects in molecular junctions. Nonlinear conduction scaling laws thus have been detected for polyene and π-cruciform molecule in CNT junctions . However, the interfacial problems arising from the complex topology of the all-carbon π system and the special edge state of zigzag graphene nanoribbon (ZGNR) occur, which is relatively unexplored.…”

Section: Introductionmentioning

confidence: 99%

Conductance Superposition Rule in Carbon Nanowire Junctions with Parallel Paths

Dou

Kaun

2016

J. Phys. Chem. C

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Using first-principles calculations, we investigate conductance of molecular junctions consisted of single and double polyacene (PA) molecules bridging different carbon nanowire electrodes, including armchair carbon nanotubes (CNT) and zigzag graphene nanoribbons (GNR). Doubling the PA molecule enhances the junction conductance, except in the junction where a molecule contacts armchair CNT with nonvertical edges. Elongating the PA molecules change junction conductance. The different conductance scaling behaviors among various junctions are governed by the interface between the molecule and the electrode, the molecular length, and the edge states of zigzag GNR.

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Role of transport polarization in electrocatalysis: A case study of the Ni-cluster/Graphene interface

Bian

et al. 2021

Journal of Materials Science & Technology

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Electron transport through polyene junctions in between carbon nanotubes: An ab initio realization

Cited by 3 publications

References 34 publications

Ab Initio and Theoretical Study on Electron Transport through Polyene Junctions in between Carbon Nanotube Leads of Various Cuts

Ab Initio and Theoretical Study on Electron Transport through Polyene Junctions in between Carbon Nanotube Leads of Various Cuts

Conductance Superposition Rule in Carbon Nanowire Junctions with Parallel Paths

Role of transport polarization in electrocatalysis: A case study of the Ni-cluster/Graphene interface

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