“…These TMDs have received great interest in the past few years − due to their potential applications in various fields including photovoltaic devices, ,,− luminescence devices, − ,− transistors, , and photodetectors . In addition to the tunable optoelectronic properties via modulation of layer numbers, these TMDs can also be combined together with various kinds of 0D, 1D, 2D, and 3D materials to form hybrid vdW heterojunctions, providing new optoelectronic properties absent in pure TMDs. ,,,,,− Therefore, the TMD-based vdW heterostructures are considered as prototypes for exploring the complicated photoinduced dynamics in vdW heterostructures with NAMD simulations. − ,− …”