Grosso, Bastien F;
Davies, Daniel W;
Zhu, Bonan;
Walsh, Aron;
Scanlon, David O;
(2023)
Accessible chemical space for metal nitride perovskites.
Chemical Science
10.1039/d3sc02171h.
(In press).
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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.
| Type: | Article |
|---|---|
| Title: | Accessible chemical space for metal nitride perovskites |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1039/d3sc02171h |
| Publisher version: | https://doi.org/10.1039/d3sc02171h |
| Language: | English |
| Additional information: | This article is licensed under a Creative Commons Attribution 3.0 Unported Licence (http://creativecommons.org/licenses/by/3.0/). |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/10175987 |
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