Physics – Condensed Matter – Mesoscale and Nanoscale Physics
Scientific paper
2010-01-11
Phys. Rev. B 81, 195120 (2010)
Physics
Condensed Matter
Mesoscale and Nanoscale Physics
please find the published version in http://link.aps.org/doi/10.1103/PhysRevB.81.195120
Scientific paper
10.1103/PhysRevB.81.195120
We present a first-principles study of bare and hydrogen passivated armchair nanoribbons of the puckered single layer honeycomb structures of silicon and germanium. Our study includes optimization of atomic structure, stability analysis based on the calculation of phonon dispersions, electronic structure and the variation of band gap with the width of the ribbon. The band gaps of silicon and germanium nanoribbons exhibit family behavior similar to those of graphene nanoribbons. The edges of bare nanoribbons are sharply reconstructed, which can be eliminated by the hydrogen termination of dangling bonds at the edges. Periodic modulation of the nanoribbon width results in a superlattice structure which can act as a multiple quantum wells. Specific electronic states are confined in these wells. Confinement trends are qualitatively explained by including the effects of the interface. In order to investigate wide and long superlattice structures we also performed empirical tight binding calculations with parameters determined from \textit{ab initio} calculations.
Cahangirov Seymur
Ciraci Salim
Topsakal Mehmet
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