Promising Photoelectronic Properties of Two-Dimensional MoSi₂N₄/WS₂ Heterojunction: A First-Principles Study

In this paper, the design of a two-dimensional MoSi2N4/WS2 van der Waals heterojunction (vdWH) and its optoelectronic device are reported. First-principles calculations predicted that the MoSi2N4/WS2 vdWH exhibits a direct band gap, with electron mobility reaching 8431 cm2 V–1 s–1, and its light absorption coefficient is 14 × 105 and 4 × 105 cm–1 in the ultraviolet and visible regions, respectively. By employing the nonequilibrium Green’s function method, the proposed two-probe device based on the MoSi2N4/WS2 vdWH has a responsivity of 0.229 A W–1 and an external quantum efficiency of 73.2%. It is also predicted that the peak photocurrent of MoSi2N4/WS2 vdWH in the ultraviolet region is 35 nA/nm. The present results show that the two-dimensional MoSi2N4/WS2 vdWH has great application potential in photodetector devices.