Structure and elastic properties of black phosphorus nanotubes: A first-principles study

Abstract

We investigate the size dependence of geometric structure and elastic properties of phosphorene nanotubes (PNTs) with armchair and zigzag forms, by using ab initio periodic quantum chemical method combining with the linear combination of atomic orbitals. Nanotubes are constructed by rolling up the non-planar honeycomb (010) two-dimensional conventional monolayer. To explain the strength of bonding between P atoms, the bending stiffness and the amount of charge transfer have been calculated. We obtained different values of bending stiffness that for the PNTs rolled up along the two directions, which shows that the bending stiffness is changing with different chiralities. Our calculations also indicate that the distance between inner and outer atoms increases monotonically with increasing radius, while the charge transfer between the P atoms decreases. The Young's modulus and radial Poisson's ratio are insensitive to the tube radius. Furthermore, the zigzag nanotubes have higher values than armchair nanotubes. In addition, we find that both zigzag and armchair PNTs show semiconducting properties with different radius. It is expected that these properties have potential applications in nanometer-sized devices design.