The atomic and electronic structures of silicon nanowires grown along the [110] direction were systematically investigated using the first-principles pseudopotential method. For nanowires whose diameters were ≈4nm, the calculations taking account of various surface reconstructions both with and without hydrogen atoms on nanowire facets demonstrate that the reconstruction on nanowire facets was strongly dependent on hydrogen chemical potential μH. The nanowire terminated by H atoms was stabilized for high μH whereas the pristine nanowire was favourable for low μH. The nanowires with partially hydrogenated facets also appear within a certain μH range. Peculiar features in the electronic structure caused by facet edges were found in both pristine and partially hydrogenated nanowires.

Structures and Electronic Properties of Si Nanowires Grown along the [110] Direction - Role of Surface Reconstruction. T.Akiyama, K.Nakamura, T.Ito: Surface Science, 2008, 602[18], 3033-7