DFT study of structural, elastic, electronic and dielectric properties of blue phosphorus nanotubes

Abstract

Because of the flexibility band structure, the nanotubes based on the (001) two-dimensional monolayer of β-P are expected to be a promising candidate for electronic and optical applications. By density functional theory calculations, it could be investigated the structural stability of single-wall armchair and zigzag blue phosphorus nanotubes. The formation energy, structure parameter, Young's modulus, radial Poisson's ratio, band gap and static electronic polarizabilities for the two types of nanotubes are computed and analyzed as functions of the tube radius and axial strain. The properties of armchair and zigzag nanotubes are almost the same, and isotropy is observed for radius up to 13 Å. Furthermore, the band gaps are sensitive to the effects of axial strain.