First-principles study of phenyl ethylene oligomers as current-switch

F. Jiang, Y. X. Zhou, H. Chen, R. Note, H. Mizuseki, Y. Kawazoe

Research output: Contribution to journalArticlepeer-review

36 Citations (Scopus)


We use a self-consistent method to study the distinct current-switch of 2′-amino-4-ethynylphenyl-4′-ethynylphenyl-5′-nitro-1-benzenethiol, from the first-principles calculations. The switch behavior is in accord with the early experiment [M.A. Reed, J.H. Tour, Sci. Am. 282 (2000) 86]. To further investigate the transport mechanism of the conformational molecular switch, we calculate the switching behavior of p-terphenyl with the rotations of the middle ring as well, the results are consistent with Reed's experiment. We also study the effect of the hydrogen atom substituting one ending sulfur atom on the transport and find that the asymmetry of I-V curves appears and the switch effect still lies in both the positive and negative bias range.

Original languageEnglish
Pages (from-to)487-493
Number of pages7
JournalPhysics Letters, Section A: General, Atomic and Solid State Physics
Issue number5
Publication statusPublished - 2006 Dec 4


Dive into the research topics of 'First-principles study of phenyl ethylene oligomers as current-switch'. Together they form a unique fingerprint.

Cite this