Self-assembled chiral phosphorus nanotubes from phosphorene: a molecular dynamics study

Abstract

Controlled syntheses in nanoscale structures should be expected and phosphorous nanotubes with predefined chiralities are important in electronic devices with tunable bandgap. Here, incorporating molecular dynamics simulations with theoretical analyses, we show that a zigzag phosphorene nanoribbon can self-assemble and form a corresponding chiral phosphorous nanotube surrounding a template armchair phosphorous nanotube. The van der Waals potential between the nanoribbon and the nanotube is transformed to the intrinsic deformed and chemical bonding energies of the synthesized tube together with partial kinetic energy. The self-assembly process has an apparent temperature dependence and size effect and the formed chiral tube is thermodynamically stable. Also, the chirality and measurement can be tuned by the radius of template tube and the aspect ratio of raw ribbon. The study suggests a novel and feasible approach for controlled synthesis of phosphorous nanotubes and thus is of great interest for semiconductor device applications.