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

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

Research output: Contribution to journalArticle

1 Citation (Scopus)


Using both tight-binding model and ab initio calculations, we investigate a system of polyene-bridged armchair carbon nanotube electrodes to address quantum transport through junctions with multiple conjugated molecules. Both one-polyene and two-polyene cases are considered. The ab initio results of the two-polyene cases show the interference effect in transmission and its strong dependence on the configuration of contact sites. This agrees with the tight-binding model. In addition, the discrepancy brought by ab initio relaxation provides an insight into how the junction's geometry, bonding, and effective potential influence the transmission spectra.

Original languageEnglish
Pages (from-to)548-553
Number of pages6
Publication statusPublished - 2015 Aug 29


ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)

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