Vertically-stacked black phosphorus/molybdenum disulfide (BP/MoS2) heterostructures have broad prospects in flexible electronics. Bending is a common and highly concerned deformation for these flexible devices. However, the discrepancy in structures and properties among the components of 2D heterostructures often induces complex bending deformations. Here, the bending behaviors of BP, MoS2 and BP/MoS2 are investigated based on a molecular dynamics simulation. Compared with the constant bending stiffness of individual BP and MoS2, that of BP/MoS2 varies with the bending angle. Notably, a self-bending configuration induced by the lattice mismatch and size difference is found in BP/MoS2. The corresponding self-bending amplitude depends on the degree of size difference of each component and the "soft/hard" competition between them. Moreover, the size difference leads to a weakened bending stiffness, which is ascribed to the reduction in interlayer interaction. A prediction formula is proposed to evaluate the bending stiffness of BP/MoS2 with the size difference. This finding reveals novel ways for regulating the bending properties of 2D heterostructures, including the bending angle, characteristic size and stacking order. It offers an effective strategy for designing flexible devices with tunable bending performance.
Keywords: bending stiffness; black phosphorus; heterostructure; molecular dynamics; molybdenum disulfide; self-bending behavior.