A new (2 × 1) reconstructed edge structure of zigzag Si nanoribbon: First principles study

Rui Li, Jian Zhou, Yang Han, Jinming Dong, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

13 Citations (Scopus)


Based upon the first principles calculations, a new (2 × 1) reconstructed edge structure (edge-4) with a triangle-pentagon pair topological defect at its edges is found for the zigzag Si nanoribbon, which is different from the previously found ones (edge-2 and edge-3) and more stable in energy than them. More interestingly, it is found that the edge-2 and edge-3 can transform into the new edge-4 under a little bit compression force along the ribbon edge, and the edge-4 could also be transformed into the edge-3 by a tensile strain larger than 9%. The calculated vibrational modes of the edge-4 show that two new characteristic vibrational edge defect modes appear at 434 cm-1 and 515 cm-1, which could be used in experiment to distinguish easily the new edge-4 from the edge-2 and edge-3. Finally, a sharp peak near the Fermi level is found to exist in the projected density of states from the edge's pz orbital of edge-4, making its energy bands spin-split and the antiferromagnetic state to be its ground state.

Original languageEnglish
Article number104703
JournalJournal of Chemical Physics
Issue number10
Publication statusPublished - 2013 Sep 14

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry


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