Issue 34, 2023

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. 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.

Graphical abstract: Accessible chemical space for metal nitride perovskites

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Article information

Article type
Edge Article
27 Apr 2023
25 Jul 2023
First published
15 Aug 2023
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY license

Chem. Sci., 2023,14, 9175-9185

Accessible chemical space for metal nitride perovskites

B. F. Grosso, D. W. Davies, B. Zhu, A. Walsh and D. O. Scanlon, Chem. Sci., 2023, 14, 9175 DOI: 10.1039/D3SC02171H

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