Density Functional Theory Studies of van der Waals Heterostructures Comprised of MoSi₂P₄ and BAs Monolayers for Solar Cell Applications

Two-dimensional van der Waals heterostructures (vdW-HSs) have emerged as a promising method for designing high-performance nanoscale optoelectronic devices such as solar cells. Herein, we propose the vdW-HS BAs/MoSi2P4 within the context of density functional theory (DFT). The results demonstrate that the BAs/MoSi2P4 heterostructure showcases a direct band gap and exhibits a notable type II band alignment feature that enables the efficient charge separation of photoinduced electron–hole pairs. The optical absorption intensity of the individual monolayers (BAs and MoSi2P4) is significantly enhanced upon the formation of a vdW-HS. The carrier mobility of the vdW-HS is significantly high compared to that of the MoSi2P4 monolayer. The findings of our study demonstrate the potential of BAs/MoSi2P4 vdW-HS as a desirable candidate for next-generation optoelectronic devices.