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/MoSi 2 P 4 within the context of density functional theory (DFT). The results demonstrate that the BAs/MoSi 2 P 4 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 MoSi 2 P 4 ) 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 MoSi 2 P 4 monolayer. The findings of our study demonstrate the potential of BAs/MoSi 2 P 4 vdW-HS as a desirable candidate for next-generation optoelectronic devices.