Domain-Pair Intertwined Topological Domain Structure in Elemental Bi Monolayer

Abstract

Ferroelectric domain structures, separated by domain walls, often display unconventional physics and hold significant potential for applications in nano-devices. Most naturally growth domain walls are charge-neutral to avoid increased electrostatic energy, while the intrinsically stable charged 180° domain walls in Bi monolayer challenged this conventional knowledge and emerged an unexplored field. Here, using machine-learning potential and molecular dynamics (MD) simulations, we investigated the finite-temperature dynamics of domain walls and discovered a domain-pair intertwined topological domain structure in Bi monolayer. In 180° domain walls, a unique polarization switching mechanism is observed, characterized by the out-of-plane shuffle of Bi atoms without bond breaking. This shuffle mechanism reverses the charge properties of Bi atoms, transforming Bi anions into cations and vice versa, ultimately reversing the polarization. Then, we observed a topological multi-domain structure with two groups of domain pairs intertwined. The charged 180° domain walls form local domain pairs, with the 90° domain walls emerge between different domain pairs. This multi-domain maintains a stable topological structure within the strain range (ε_x = 0 to 4.70%) and exhibits rich domain wall reactions under further applied strain. Our findings provide insights into the charged 180° domain walls and the related topological domain structures, enabling new opportunities for applications in electronic and nano-electronic devices.