Regulate the polarity of phosphorene’s mechanical properties by oxidation

Abstract

How to effectively manipulate the mechanical properties of atomically thin materials, is critical and can enable many new types of devices for various applications, such as sensing, actuation, energy harvesting, and so on. Here, we propose and demonstrate a new way to regulate the polarity of phosphorene’s mechanical properties by controlling the level of oxidation. Phosphorene and its low-level oxides are treated with ab initio methods in order to evaluate the influence of oxidation on the anisotropic mechanical properties of phosphorene. Our results show that the mechanical properties of phosphorene are anisotropic. For the stable configuration, the anisotropy is gradually reduced with the increase of the oxygen coverage. We have fitted the formulas of Young’s (shear) modulus and Poisson’s ratio of phosphorene oxide. We also investigated the mechanical properties of metastable configurations. The diagonal configuration increases the anisotropy. The horizontal configuration is very unstable and has no shear moduli. Our results demonstrate that the mechanical properties of phosphorene can be regulated by oxidation, which is useful in design of phosphorene-based mechanical and optoelectronic devices. Our general model for calculating the elastic modulus along arbitrary direction can be applied in any 2D materials.