Borophene sheets with in-plane chain-like boundaries; a reactive molecular dynamics study

Abstract

Borophene is an auxetic and ferroelectric material which can be combined with graphene and other 2D materials and also has application in batteries. All these features attracted researchers to study this 2D material. Recently, several experimental works have been done and long defects such as incompletely resolved edges (chain-like boundaries) were recognized in borophene sheets. Since chain-like boundaries increase the number of free atoms on the surface of 2D materials, this cause promotion of their properties. In this paper, effect of geometrical parameters of chain-like boundaries on mechanical properties of single-layer borophene sheets is studied. Length, angle and repetition of the pattern of chain-like boundaries are measured. In general, increasing the width of line defect, the fracture stress, fracture strain and modulus of elasticity decrease. It was observed that repetition of the patterns along the direction of chain-like boundaries has an insignificant effect on mechanical properties. As a key result, the self-healing phenomena was observed for some special conditions. It is concluded that elongation to a certain extent leads to self-healing of borophene sheets with chain-like boundaries. The obtained results by this study might be useful for rebuilding some especial configurations based on linearly defected borophene sheets.