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 language | English |
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Pages (from-to) | 9175-9185 |
Number of pages | 11 |
Journal | Chemical Science |
Volume | 14 |
Issue number | 34 |
Early online date | 15 Aug 2023 |
DOIs | |
Publication status | Published - 14 Sept 2023 |
Bibliographical note
Funding Information:The authors acknowledge the use of the UCL Kathleen and Myriad High Performance Computing Facility (Kathleen@UCL, Myriad@UCL) and associated support services, in the completion of this work, and are grateful to the UK Materials and Molecular Modelling Hub for computational resources, which is partially funded by EPSRC (EP/P020194/1 and EP/T022213/1). Via our UK HEC Materials Chemistry Consortium membership, funded by the UK Engineering and Physical Sciences Research Council (EP/R029431), this work used the ARCHER2 UK National Super-computing Service (https://www.archer2.ac.uk ).
Publisher Copyright:
© 2023 The Royal Society of Chemistry.
ASJC Scopus subject areas
- General Chemistry