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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.
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Details
1 National Taiwan Normal University, Department of Physics, Taipei, Taiwan (GRID:grid.412090.e) (ISNI:0000 0001 2158 7670)
2 National Cheng Kung University, Department of Materials Science and Engineering, Tainan, Taiwan (GRID:grid.64523.36) (ISNI:0000 0004 0532 3255); Academia Sinica, Research Center for Applied Sciences, Taipei, Taiwan (GRID:grid.28665.3f) (ISNI:0000 0001 2287 1366)
3 Academia Sinica, Research Center for Applied Sciences, Taipei, Taiwan (GRID:grid.28665.3f) (ISNI:0000 0001 2287 1366); National Tsing-Hua University, Department of Physics, Hsinchu, Taiwan (GRID:grid.38348.34) (ISNI:0000 0004 0532 0580)