Tuning the Electronic Structure of an Aluminum Phosphide Nanotube through Configuration of the Lattice Geometry

The core lattice geometry of an aluminum phosphide (AlP) nanotube is altered from a hexagonal lattice to an octagonal lattice, and its effects on the electronic structure are investigated using first-principles calculations. The binding energy of the octagonal AlP nanotube is calculated to be ？0.15 eV/atom, which denotes an exothermic reaction and results in the octagonal AlP nanotube being thermodynamically stable. Al and P atoms possess an average of 11.07 and 16.86 electrons, respectively, suggesting ionic bonding, while the atoms align to form alternating layers of elements within the nanotube wall. The electronic structure of the octagonal AlP nanotube suggests semiconductive properties of the nanotube. In addition, the presence of defects makes the nanotube more reactive against H, with an Al defect more reactive against H. By direct manipulation of the core lattice geometry and the purposeful introduction of defects, the conductivity and reactivity of an AlP nanotube can be tuned, and AlP nanotubes with properties more desirable for applications in electronics and optics can be designed