Origin of Hinge-Like Mechanism in Single-Layer Black Phosphorus: the Angle-Angle Cross Interaction

TL;DR

This paper uncovers that the hinge-like mechanism in single-layer black phosphorus arises from angle-angle cross interactions, enhancing understanding and modeling of its unique mechanical properties, especially under large deformations.

Contribution

It introduces a nonlinear angle-angle cross interaction model based on the Stillinger-Weber potential for better molecular dynamics simulations of black phosphorus.

Findings

The hinge-like mechanism is due to angle-angle cross interactions.

The proposed model accurately describes mechanical properties.

The nonlinear interaction improves large deformation simulations.

Abstract

The single-layer black phosphorus is characteristic for its puckered configuration that possesses the hinge-like mechanism, which leads to the highly anisotropic in-plane Poisson's ratios and the negative out-of-plane Poisson's ratio. We reveal that the hinge-like mechanism can be attributed to the angle-angle cross interaction, which, combined with the bond stretching and angle bending interactions, is able to provide a good description of the mechanical properties in the single-layer black phosphorus. We also propose a nonlinear angle-angle cross interaction, which follows the form of the Stillinger-Weber potential and is advantageous for molecular dynamics simulations of single-layer black phosphorous under large deformations.