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

TL;DR

This study demonstrates through molecular dynamics simulations that zigzag phosphorene nanoribbons can self-assemble into stable chiral phosphorous nanotubes with tunable properties, offering a new method for controlled nanoscale synthesis.

Contribution

It introduces a novel approach for the self-assembly of chiral phosphorous nanotubes from phosphorene nanoribbons, combining simulations and theoretical analysis.

Findings

Self-assembly depends on temperature and size.

Formed nanotubes are thermodynamically stable.

Chirality can be tuned by template radius and aspect ratio.

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.