Theoretical study of dangling-bond wires on the H-terminated Si surface

We report results of density functional theory calculations on the structural and electronic properties for the dangling-bond wires on Si(0 0 1) with the (2 × 1), (2 × 2) and (4 × 1) surface reconstructions. For each surface reconstruction we have examined the characteristics of the Si dimer and the resulting band structure. We find that the system is semiconducting in nature for two of the various models considered: for the (2 × 2) reconstruction with the dangling-bond line parallel to Si dimers, and for the (4 × 1) reconstruction with alternate Si dimers being fully hydrogenated and fully empty.