Tunable ferroelectric topological defects on 2D topological surfaces: strain engineering skyrmion-like polar structures in 2D materials

Abstract

Polar topological structures in ferroelectric thin films have recently drawn significant interest due to their fascinating physical behaviors and promising applications in high-density nonvolatile memories. However, most polar topological patterns are only observed in the perovskites superlattices. Here, we report the discovery of the tunable ferroelectric polar topological defective structures designed and achieved by strain engineering in two-dimensional PbX (X=S, Se, and Te) materials using multiscale computational simulations. First, the first-principles calculations demonstrate the strain-induced recoverable ferroelectric phase transition in such 2D materials. The unique polar topological vortex pattern is then induced by applied mechanical indentation, evidenced by molecular dynamics simulations based on a developed deep-learning potential. According to the strain phase diagram and applied complex strain loadings, the diverse polar topological structures, including antivortex structure and flux-closure structure, are predicted to be emergent through the finite-element simulations. We conclude that strain engineering is promising to tailor various designed reversible polar topologies in ultra-flexible 2D materials, which provide excellent opportunities for next-generation nanoelectronics and sensor devices.