Bastien F. Grosso

Aug 15, 2023 | pubs.rsc.org | Bastien F. Grosso |Daniel Davies |Bonan Zhu

Accessible chemical space for metal nitride perovskites† 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.