Bismuth nanotubes: potential semiconducting nanomaterials

Abstract

We have employed the first-principles molecular dynamics method tostudy the stabilities and electronic properties of bismuth nanotubes.There are some stable bismuth nanotubes. The strain energies ofBi(n, n) nanotubes followthe classical 1/D2 strainlaw. For small Bi(n, 0)nanotubes, the strain energies show a non-linear dependence on1/D2.Bismuth nanotubes are predicted to be semiconducting in both(n, n) and(n, 0)forms. For small-diameter bismuth nanotubes, the band structure varies stronglybecause of hybridizations. As the diameters are larger than 18 Å, the band gaps of bothBi(n, n) andBi(n, 0)nanotubes approach 0.63 eV, corresponding to the band gap of a bismuth sheet at theΓpoint. Thus bismuth nanotubes are seen as potential semiconductor nanomaterialsfor future nano-electronics applications.