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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
- Source :
- Scientific Reports, Scientific Reports, Vol 10, Iss 1, Pp 1-12 (2020)
- Publication Year :
- 2020
- Publisher :
- Nature Publishing Group UK, 2020.
-
Abstract
- In this study we look into the interference effect in multi-thread molecular junctions in between carbon-nanotube (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.
- Subjects :
- Materials science
Ab initio
lcsh:Medicine
02 engineering and technology
Carbon nanotube
Edge (geometry)
010402 general chemistry
01 natural sciences
Article
law.invention
Condensed Matter::Materials Science
Singularity
law
lcsh:Science
Theory and computation
Multidisciplinary
Local density of states
Nanoscale materials
Condensed matter physics
lcsh:R
021001 nanoscience & nanotechnology
0104 chemical sciences
Nanoscale devices
Zigzag
Electrode
lcsh:Q
Direct integration of a beam
0210 nano-technology
Subjects
Details
- Language :
- English
- ISSN :
- 20452322
- Volume :
- 10
- Database :
- OpenAIRE
- Journal :
- Scientific Reports
- Accession number :
- edsair.doi.dedup.....aefa7043987dfa81ab13a85333c6f157