In-Plane Sliding Ferroelectricity Realized in Penta-PdSe2/Penta-PtSe2 van der Waals Heterostructure

Different from conventional 2D sliding ferroelectrics with polarization switchable in the out-of-plane via interlayer sliding, we show the existence of in-plane sliding ferroelectricity in a bilayer of a pentagon-based van der Waals heterostructure formed by vertically stacking an experimentally synthesized penta-PdSe2 sheet and a crystal lattice well-matched penta-PtSe2 sheet. From the 128 sliding patterns, four stable configurations are found that exhibit in-plane sliding ferroelectricity with an ultralow polarization switching barrier of 1.91 meV/atom and a high ferroelectric polarization of ±17.11 × 10–10 C m–1. Following the ferroelectric transition among the stable sliding configurations, significant changes in carrier mobility, electrical conductivity, and second harmonic generation are identified. In particular, the ferroelectric stacking configurations are found to possess a negative Poisson's ratio, facilitating the experimental characterization of the sliding ferroelectric effect. This study demonstrates that pentagonal sheets can be used to realize 2D in-plane sliding ferroelectrics going beyond the existing ones.