Accessible chemical space for metal nitride perovskites.

Autor: Grosso BF; Department of Chemistry, University College London London UK d.scanlon@ucl.ac.uk., Davies DW; Department of Chemistry, University College London London UK d.scanlon@ucl.ac.uk., Zhu B; Department of Chemistry, University College London London UK d.scanlon@ucl.ac.uk., Walsh A; Department of Materials, Imperial College London London UK a.walsh@imperial.ac.uk., Scanlon DO; Department of Chemistry, University College London London UK d.scanlon@ucl.ac.uk.
Jazyk: angličtina
Zdroj: Chemical science [Chem Sci] 2023 Aug 15; Vol. 14 (34), pp. 9175-9185. Date of Electronic Publication: 2023 Aug 15 (Print Publication: 2023).
DOI: 10.1039/d3sc02171h
Abstrakt: 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 ABN 3 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 YMoN 3 , YWN 3 , ZrTaN 3 , and LaMoN 3 . 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.
Competing Interests: There are no conflicts to declare.
(This journal is © The Royal Society of Chemistry.)
Databáze: MEDLINE
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