Regulate the polarity of phosphorene's mechanical properties by oxidation

Date

2017

Authors

Lu, Tieyu
Feng, Hai
Zhang, Yufeng
Lu, Yuerui
Zheng, Jin-Cheng

Journal Title

Journal ISSN

Volume Title

Publisher

Elsevier

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.

Description

Keywords

Phosphorene oxide, Mechanical properties, DFT calculation

Citation

Source

Computational Materials Science

Type

Journal article

Book Title

Entity type

Access Statement

License Rights

DOI

10.1016/j.commatsci.2017.08.021

Restricted until

2099-12-31