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

Yiing Rei Chen, Ming Kuan Lin, Dun Hao Chan, Kuan Bo Lin, Chao Cheng Kaun

研究成果: 雜誌貢獻文章同行評審

摘要

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.

原文英語
文章編號8033
期刊Scientific reports
10
發行號1
DOIs
出版狀態已發佈 - 2020 十二月 1

ASJC Scopus subject areas

  • General

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