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The switching dynamics of ferroelectric materials is a crucial intrinsicproperty which directly affects the operation and performance of ferroelectricdevices. In conventional ferroelectric materials, the typical ferroelectricswitching mechanism is governed by a universal process of domain wall motion.However, recent experiments indicate that Van der Waals ferroelectric CuInP2S6possesses anomalous polarization switching dynamics under an electric field. Itis important to understand the switching dynamics, but it remains theoreticallyunexplored in CuInP2S6 due to the lack of description of its order-disorderphase transition characteristics by density functional theory. Here, we employa machine-learning potential trained from the first principles densityfunctional theory dataset to conduct the large-scale atomistic simulations oftemperature-driven order-disorder ferroelectric phase transition in CuInP2S6.Most importantly, it is found that the electric field-driven polarizationswitching in CuInP2S6 is mediated by single Cu dipole flip, rather thanconventional domain wall motion mechanism. This intrinsic unconventionalswitching behavior can be attributed to the competition between the energybarrier of domain wall motion and single dipole flip.

Unconventional ferroelectric domain switching dynamics in CuInP2S6 from first principles