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We show how van der Waals (vdW) forces outcompete covalent and ionic forcesto control ferroelectric ordering in CuInP2S6 nanoflakes as well as in CuInP2S6and CuBiP2Se6 crystals. While the self-assembly of these 2D layered materialsis clearly controlled by vdW effects, this result indicates that the internallayer structure is also similarly controlled. Using up to 14 first-principlescomputational methods, we predict that the bilayers of both materials should beantiferroelectric. However, antiferroelectric nanoflakes and bulk materials areshown to embody two fundamentally different types of inter-layer interactions,with vdW forces strongly favouring one and strongly disfavouring the othercompared to ferroelectric ordering. Strong specific vdW interactions involvingthe Cu atoms control this effect. Thickness-dependent significant cancellationof these two large opposing vdW contributions results in a small net effectthat interacts with weak ionic contributions to control ferroelectric ordering.

Van der Waals forces control ferroelectric-antiferroelectric ordering in ABP2X6 laminar materials