A Hybrid Metal-Halide Antiperovskite Semiconductor Ferroelectric

Abstract

Halide perovskite ferroelectrics have a variety of novel and important potential applications in fields such as self-powered photodetection. However, developing low-toxic and moisture-stable semiconductor ferroelectrics with different dimensions and broader band gap ranges remains a significant challenge. Here, we describe the construction of antiperovskite ferroelectrics as a potential approach to achieve the goals. We designed a new hybrid halide antiperovskite (7-azabicyclo[2.2.1]heptan-7-ium)3(Cl0.33I0.67)(PtI6). It exhibits strong light absorption, dispersive conduction band, a direct bandgap (1.44 eV), pronounced off-center displacement (1.37 Å), large spontaneous polarization (4.2 μC/cm2), and high Curie temperature (450.8 K). Owing to the inherent off-center displacement of ions, the semiconducting properties, and the zero-dimensional structure, the hybrid antiperovskite ferroelectric represents an attractive material with significant potential applications.