Strain Effects on the Mechanical Properties of Group-V Monolayers with Buckled Honeycomb Structures

TL;DR

This study uses first-principles calculations to analyze how strain affects the mechanical properties of group-V monolayers with buckled honeycomb structures, revealing strain-dependent strength and failure mechanisms.

Contribution

It provides a systematic analysis of tensile stress-strain relations and failure mechanisms of blue phosphorene, arsenene, and antimonene under various strains, highlighting the influence of atomic number.

Findings

Ideal strength decreases with increasing atomic number.

Antimonene's strength exceeds Griffith limit along armchair direction.

Critical strain is governed by bond stretch and rotation.

Abstract

Based on first-principles calculations, we study systematically the ideal tensile stress-strain relations of three monoatomic group-V monolayer two dimensional (2D) materials with buckled honeycomb lattices: blue phosphorene, arsenene, and antimonene. The ideal strengths and critical strains for these 2D materials are investigated under uniaxial and equibiaxial strains. It is found that the ideal strengths decrease significantly as the atomic number increases, while the critical strains change not so much. In particular, the ideal strength of antimonene along armchair direction is found to exceed Griffith strength limit. The distributions of charge density, buckling heights, bond lengths, and bond angles are also studied under different types of strains. It can be concluded that the critical strain is determined by the stretch and rotation of bonds simultaneously. Furthermore, the phonon dispersions, phonon instabilities, and failure mechanism of these materials under three types of strains are also calculated and explored.