The rapid recombination of photogenerated carriers heavily restricts the photocatalytic efficiency. Here, we propose a new strategy to improve catalytic efficiency based on the ferroelectric van der Waals heterostructure (CuBiPSe/CN). Combining density functional theory and the nonadiabatic molecular dynamics (NAMD) method, we have systematically analyzed the ground-state properties and carrier dynamics images in the CuBiPSe/CN heterostructure. Our calculations showed that the ferroelectric polarization of CuBiPSe provides the internal driving force for the photogenerated carriers separation. NAMD results demonstrate that the excited-state carrier transfer and recombination processes in the CuBiPSe/CN are consistent with a type II mechanism. Meanwhile, constructing the ferroelectric heterostructure can effectively prolong the carrier lifetime, from ∼65.98 to ∼124.54 ps. Moreover, the high quantum efficiency and tunable band edge positions mean that the CuBiPSe/CN heterostructure is an excellent potential candidate material for photocatalytic water splitting.
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