The Stability Mechanism of Borophene Edges

The edges of two-dimensional (2D) materials are pivotal to both their intrinsic properties and their growth mechanisms. As one of the most isomer-abundant 2D materials, borophene’s edges remain underexplored. Herein, we systematically investigate the edge structures and stabilization mechanisms of α-, α 1 -, β 1 -, β 12 -, and χ 3 -phase borophenes. Our findings reveal that the edge stability is highly sensitive to their specific configurations and is notably lower than that of graphene. Among these, double-chain width edges are identified as the most stable configurations, whereas zigzag (ZZ) edges adjacent to hexagonal hole (HH) edges or those with a comblike morphology exhibit considerable instability, accompanied by structural reconstruction. Furthermore, we develop a global descriptor to decipher the influence of edge configurations on stability via an interpretable machine learning (ML) approach. Mechanistic analysis indicates that the edge stability is positively correlated with the density of 4-coordinated B atoms ( n 4 ) and inversely correlated with that of 3-coordinated B atoms ( n 3 ). Our results provide deep insight into the stability of borophene and other 2D materials.