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.
@article{arxiv.0709.1299,
title = {Monovacancy and Substitutional Defects in Hexagonal Silicon Nanotubes},
author = {Gunn Kim and Suklyun Hong},
journal= {arXiv preprint arXiv:0709.1299},
year = {2007}
}