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

Abstract

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.

Enhancing Technological Applications through Density Functional Theory Modeling of Nanomaterials

“…Optoelectronics appears to be one of the most vibrant areas in which quantum size effects have been leveraged to achieve unique properties in functional materials including quantum dots, 8,9 chalcogenides, 10−14 perovskites, 15,16 nanowires, 17 black phosphorus, 18 and nanotubes. 19 For instance, the highest photoluminescence quantum yield for metal-doped carbon dots was obtained for Mn, opening up the possibility to develop an ultrasensitive Hg 2+ detector. 9 In a perovskitefocused study, 16 it was reported that the photoluminescence emission profile of MgTiO 3 /LaNiO 3 with dual-color emission maxima centered at 454 and 754 nm is quite distinct from the profiles of its individual constituents with a maximum at 724 nm for MgTiO 3 and insignificant photoluminescence emission for LaNiO 3 .…”

“…Optoelectronics appears to be one of the most vibrant areas in which quantum size effects have been leveraged to achieve unique properties in functional materials including quantum dots, , chalcogenides, − perovskites, , nanowires, black phosphorus, and nanotubes . For instance, the highest photoluminescence quantum yield for metal-doped carbon dots was obtained for Mn, opening up the possibility to develop an ultrasensitive Hg 2+ detector .…”