2026-07-072026-07-07http://salesiana.dossiersoluciones.com/handle/123456789/137629We 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.5 figuresMaterials Sciencetext