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Physical review B
Vertically (off-plane) ferroelectric ordering in ultra-thin films has been pursued for decades. We predict the existence of intrinsic vertical polarization orderings in ultra-thin metal chalcogendiphosphates (MCDs). Taking CuInP2Se6 as an example, the first-principles calculation and electrostatic-energy model show that, under the open-circuit boundary condition, the ground state of bulk CuInP2Se6 is ferroelectric (FE) while that of monolayer is antiferroelectric (AFE), and the criticaldoi:10.1103/physrevb.96.235420 fatcat:iyzx3jncovbwnixbqgvedw24le