Stacking-Dependent Interlayer Ferroelectric Coupling and Moire Domains in a Twisted AgBiP2Se6 Bilayer

Rotation/twisting of bilayers could induce unprecedented new physics due to stacking-dependent electronic properties and interlayer coupling, such as the superconductivity in twisted bilayer graphene, which can find applications in electronics. However, deep understanding at the atomic/electronic levels is limited by the capability of accurate theoretical simulations. Here, from first-principles simulations, we found that the AgBiP₂Se₆ bilayer has stacking-dependent ferroelectric ground states due to interlayer polarization coupling. Interlayer ferroelectric coupling is preferred in an AA-stacked AgBiP₂Se₆ bilayer, but antiferroelectric coupling is preferred in AB- or AC-stacked configurations. The ferroelectric Moiré patterns are thus observed in a twisted AgBiP₂Se₆ bilayer with ferroelectric (antiferroelectric) interlayer couplings in the AA (AB/AC)-stacked areas. Our work for the first time unveils the effects of twisting/rotation on interlayer polarization coupling and provides a real example of ferroelectric Moiré patterns.