Soliton effects in dangling-bond wires on Si(001)

Details Soliton effects in dangling-bond wires on Si(001) Soliton effects in dangling-bond wires on Si(001)

2003-01-30

arxiv.org/abs/cond-mat/0301594v1

Physics

Condensed Matter

Materials Science

6 pages, 3 figures, 3 tables, submitted to Phys. Rev. B

Scientific paper

10.1103/PhysRevB.68.115318

Dangling bond wires on Si(001) are prototypical one dimensional wires, which are expected to show polaronic and solitonic effects. We present electronic structure calculations, using the tight binding model, of solitons in dangling-bond wires, and demonstrate that these defects are stable in even-length wires, although approximately 0.1 eV higher in energy than a perfect wire. We also note that in contrast to conjugated polymer systems, there are two types of soliton and that the type of soliton has strong effects on the energetics of the bandgap edges, with formation of intra-gap states between 0.1 eV and 0.2 eV from the band edges. These intra-gap states are localised on the atoms comprising the soliton.

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