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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

Authors :
Yiing Rei Chen
Ming Kuan Lin
Kuan Bo Lin
Chao-Cheng Kaun
Dun Hao Chan
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.

Details

Language :
English
ISSN :
20452322
Volume :
10
Database :
OpenAIRE
Journal :
Scientific Reports
Accession number :
edsair.doi.dedup.....aefa7043987dfa81ab13a85333c6f157