Monovacancy and Substitutional Defects in Hexagonal Silicon Nanotubes

Details Monovacancy and Substitutional Defects in Hexagonal Silicon Nanotubes Monovacancy and Substitutional Defects in Hexagonal Silicon Nanotubes

2007-09-10

arxiv.org/abs/0709.1299v1

Physics

Condensed Matter

Materials Science

5 figures

Scientific paper

We present a first-principle study of geometrical and electronic structure of hexagonal single-walled silicon nanotubes with a monovacancy or a substitutional defect. The C, Al or P atoms are chosen as substitutional impurities. It is found that the defect such as a monovacancy or a substitutional impurity results in deformation of the hexagonal single-walled silicon nanotube. In both cases, a relatively localized unoccupied state near the Fermi level occurs due to this local deformation. The difference in geometrical and electronic properties of different substitutional impurities is discussed.

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