TY - JOUR
T1 - A new (2 × 1) reconstructed edge structure of zigzag Si nanoribbon
T2 - First principles study
AU - Li, Rui
AU - Zhou, Jian
AU - Han, Yang
AU - Dong, Jinming
AU - Kawazoe, Yoshiyuki
PY - 2013/9/14
Y1 - 2013/9/14
N2 - 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.
AB - 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.
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U2 - 10.1063/1.4820943
DO - 10.1063/1.4820943
M3 - Article
AN - SCOPUS:84903362592
VL - 139
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 10
M1 - 104703
ER -