Computational Synthesis of Perovskene Quantum Materials

The ABC₃-like perovskite materials, where A represents a monovalent or divalent cation, B is typically a transition metal, and C can be an oxide or a halide, are characterized by versatile optoelectronic properties. Using data-driven and high-throughput computations, we design a generation of their 2D equivalent, coined “perovskene”. Our computational exploration identified over 300 stable perovskene structures. Remarkably, this new family exhibits a plethora of properties, most notably ultralow work function (ϕ<2.0 eV) and large magnetic moments that exceed 9 μ_B. These findings not only broaden the realm of 2D materials but also pave the way for diverse applications, such as spintronics and advanced optoelectronics.