Theoretical exploration and design of low-dimensional ferroelectrics

Abstract

One/two-dimensional (1D/2D) ferroelectric (FE) materials have emerged as a captivating frontier in condensed matter physics, with promising applications in next-generation functional devices. As a complementary to experimental methods, theoretical calculations based on Density Functional Theory (DFT) greatly accelerate the exploration of low-dimensional ferroelectrics, helping to identify promising candidates for experimental synthesis and guiding the design of new materials with tailored properties. Herein, we give a mini review of recent theoretical progress in the exploration of 1D or 2D FE materials, and highlight some of our contributions to this active field, such as triferroic coupling in dual transition-metal dichalcogenides, highly degenerate 2D ferroelectricity in pore decorated metal/covalent organic frameworks, FE switching controlled magnetic order, and discovery of intrinsic 1D FE material. Finally, we give some perspectives on the remaining challenges and opportunities for predicting low-dimensional FE materials.