A first-principles study was made of the geometrical and electronic structures of an hexagonal single-walled silicon nanotube with a monovacancy or a substitutional defect. The B, C, N, Al and P atoms were chosen as substitutional impurities. It was 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 occurred due to this local deformation. The differences in geometrical and electronic properties of different substitutional impurities were considered.

Monovacancy and Substitutional Defects in Hexagonal Silicon Nanotubes. G.Kim, S.Hong: Solid State Communications, 2009, 149[ 9-10], 408-11