2003/01/30 by C. F. Bird, A. J. Fisher, David R. Bowler +1 · 14 citations
Engineering · Materials Science · Physics and Astronomy · #Band gap #Condensed matter physics #Dangling bond #Diamond and Carbon-based Materials Research #Electronic and Structural Properties of Oxides #Materials science #Molecular physics #Nonlinear system #Optoelectronics #Physics #Quantum mechanics #Semiconductor materials and devices #Silicon #Soliton #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.68.115318
published in Physical review. B, Condensed matter 68(11) (American Physical Society) · 6 pages, 3 figures, 3 tables, submitted to Phys. Rev. B
arxiv created 2003/01/30 · openalex publication_date 2003/09/26 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
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 band gap edges, with the formation of intragap states between 0.1 and 0.2eV from the band edges. These intragap states are localized on the atoms comprising the soliton.