Accessible chemical space for metal nitride perovskites

Abstract

Building on the extensive exploration of metal oxide and metal halide perovskites, metal nitride perovskites represent a largely unexplored class of materials. We report a multi-tier computational screening of this chemical space. From a pool of 3660 ABN₃ compositions covering I–VIII, II–VII, III–VI and IV–V oxidation state combinations, 279 are predicted to be chemically feasible. The ground-state structures of the 25 most promising candidate compositions were explored through enumeration over octahedral tilt systems and global optimisation. We predict 12 dynamically and thermodynamically stable nitride perovskite materials, including YMoN₃, YWN₃, ZrTaN₃, and LaMoN₃. These feature significant electric polarisation and low predicted switching electric field, showing similarities with metal oxide perovskites and making them attractive for ferroelectric memory devices.