Accessible chemical space for metal nitride perovskites

Bastien F. Grosso, Daniel W. Davies, Bonan Zhu, Aron Walsh, David O. Scanlon

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

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.

Original languageEnglish
Pages (from-to)9175-9185
Number of pages11
JournalChemical Science
Volume14
Issue number34
DOIs
StatePublished - 15 Aug 2023

Bibliographical note

Publisher Copyright:
© 2023 The Royal Society of Chemistry.

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