Influence of aluminum doping on the mechanical properties of bilayer silicene

Silicene, a two-dimensional material with potential applications in future technologies, has garnered significant interest in the past decade. Recent attention has focused on modifying silicene's electronic and magnetic properties through adatom adsorption or substitutional doping. While the magnetic, electronic, and optical properties of doped silicene have been extensively studied, a noticeable gap exists in the literature concerning its mechanical properties. In this context, this study addresses this gap by exploring the mechanical characteristics of bilayer silicene doped with aluminum by employing molecular dynamics simulations. The influence of Al concentration on the material’s mechanical response is assessed by tensile tests performed at a strain rate of 1010 s-1. The findings reveal a monotonically decreasing strength with Al concentration in both loading directions, zigzag and armchair. The deformation initiates with the rupture of Si-Al bonds, ultimately leading to a brittle fracture.