Stress-sign-tunable Poisson's ratio in monolayer blue phosphorus oxide

J Phys Condens Matter. 2019 Jul 24;31(29):295702. doi: 10.1088/1361-648X/ab16fc. Epub 2019 Apr 8.

Abstract

Negative Poisson's ratio (NPR) materials have attracted tremendous interest due to their unusual physical properties and potential applications. Certain two-dimensional (2D) monolayer materials have also been found to exhibit NPR and the corresponding deformation mechanism varies. In this study, we found, based on first-principles calculations, that the Poisson's ratio (PR) sign of monolayer blue phosphorus oxide (BPO) can be tuned by strain: the PR is positive under uniaxial strain [Formula: see text] but becomes negative under [Formula: see text] > 0. The deformation mechanism for BPO under strain depends on the mutual competition between the P-P attraction and P-O repulsion effect, and these two factors induce two different deformation pathways (one with positive PR, and the other with NPR). Moreover, with increasing of strain, both the decreased strength of P-P attraction and the increased strength of P-O repulsion effect modulates the PR of BPO from positive to negative.