Recent progress in the theoretical design of two-dimensional ferroelectric materials

Two-dimensional (2D) ferroelectrics (FEs), which maintain stable electric polarization in ultrathin films, are a promising class of materials for the development of various miniature functional devices. In recent years, several 2D FEs with unique properties have been successfully fabricated through experiments. They have been found to exhibit some unique properties either by themselves or when they are coupled with other functional materials (e.g., ferromagnetic materials, materials with 5d electrons, etc.). As a result, several new types of 2D FE functional devices have been developed, exhibiting excellent performance. As a type of newly discovered 2D functional material, the number of 2D FEs and the exploration of their properties are still limited and this calls for further theoretical predictions. This review summarizes recent progress in the theoretical predictions of 2D FE materials and provides strategies for the rational design of 2D FE materials. The aim of this review is to provide guidelines for the design of 2D FE materials and related functional devices.