ABSTRACT Although 2D materials exhibit exceptional physical properties, their bulk counterparts remain largely unexplored. In this study, we conduct a comprehensive theoretical investigation of the structural stability, mechanical characteristics, electronic, and optical properties of bulk and , representative members of the family, to assess their feasibility and stability in bulk form. Ground‐state energy calculations identify AB stacking as the most stable configuration, while ab initio molecular dynamics (AIMD) and phonon analyses indicate the thermodynamic stability of bulk and structures. Furthermore, the calculated elastic constants and derived moduli validate the mechanical stability of both bulk materials, in accordance with the Born stability criteria. We find that bulk and WSi 2 P 4 are semiconductors with indirect bandgaps of 0.89 (1.65) and 0.78 (1.50) eV, respectively, as calculated using PBE (HSE06) functionals. The dielectric function analysis reveals strong optical anisotropy, with high static dielectric constants, (19.2) and (12.5) for (). Both materials exhibit distinct absorption peaks in the infrared and ultraviolet regions, highlighting their excellent potential for optoelectronic applications. In addition, high refractive indices and strong plasma resonances (19.5–19.6 eV) underline their potential for photonic and IR devices. Overall, the findings support the experimental realizability of bulk materials, paving the way for their potential synthesis and integration into practical devices.
Rahman et al. (Thu,) studied this question.