Chemistry of Materials, volume 34, issue 15, pages 6883-6893
High-Throughput Selection and Experimental Realization of Two New Ce-Based Nitride Perovskites: CeMoN3 and CeWN3
Rachel Sherbondy
1, 2
,
Rebecca W. Smaha
1
,
Megan E Holtz
2
,
Kevin R. Talley
1
,
Ben Levy Wendt
4, 5
,
Craig L Perkins
1
,
Serena Eley
6
,
Andriy Zakutayev
1
,
Geoff Brennecka
2
Publication type: Journal Article
Publication date: 2022-08-01
Journal:
Chemistry of Materials
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 8.6
ISSN: 08974756, 15205002
Materials Chemistry
General Chemistry
General Chemical Engineering
Abstract
Nitride perovskites have only been experimentally realized in very few cases despite the widespread existence and commercial importance of perovskite materials. From oxide perovskites used in ultrasonics to halide perovskites that have revolutionized the photovoltaics industry, the discovery of new perovskite materials has historically impacted a wide number of fields. Here, we add two new perovskites, CeWN3 and CeMoN3, to the list of experimentally realized perovskite nitrides using high-throughput computational screening and subsequent high-throughput thin film growth techniques. Candidate compositions are first down-selected using a tolerance factor and then thermochemical stability. A novel competing fluorite-family phase is identified for both material systems, which we hypothesize is a transient intermediate phase that crystallizes during the evolution from an amorphous material to a stable perovskite. Different processing routes to overcome the competing fluorite phase and obtain phase-pure nitride perovskites are demonstrated for the CeMoN3-x and CeWN3-x material systems, which provide a starting point for the development of future nitride perovskites. Additionally, we find that these new perovskite phases have interesting low-temperature magnetic behavior: CeMoN3-x orders antiferromagnetically below TN ≈ 8 K with indications of strong magnetic frustration, while CeWN3-x exhibits no long-range order down to T = 2 K but has strong antiferromagnetic correlations. This work demonstrates the importance and effectiveness of using high-throughput techniques, both computational and experimental: they are integral to optimize the process of realizing two entirely novel nitride perovskites.
Top-30
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1 publication, 7.14%
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Citations by publishers
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4
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Wiley
4 publications, 28.57%
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American Physical Society (APS)
3 publications, 21.43%
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Royal Society of Chemistry (RSC)
3 publications, 21.43%
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American Chemical Society (ACS)
2 publications, 14.29%
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1 publication, 7.14%
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American Institute of Physics (AIP)
1 publication, 7.14%
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- We do not take into account publications without a DOI.
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Sherbondy R. et al. High-Throughput Selection and Experimental Realization of Two New Ce-Based Nitride Perovskites: CeMoN3 and CeWN3 // Chemistry of Materials. 2022. Vol. 34. No. 15. pp. 6883-6893.
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Sherbondy R., Smaha R. W., Bartel C., Holtz M. E., Talley K. R., Levy Wendt B., Perkins C. L., Eley S., Zakutayev A., Brennecka G. High-Throughput Selection and Experimental Realization of Two New Ce-Based Nitride Perovskites: CeMoN3 and CeWN3 // Chemistry of Materials. 2022. Vol. 34. No. 15. pp. 6883-6893.
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TY - JOUR
DO - 10.1021/acs.chemmater.2c01282
UR - https://doi.org/10.1021/acs.chemmater.2c01282
TI - High-Throughput Selection and Experimental Realization of Two New Ce-Based Nitride Perovskites: CeMoN3 and CeWN3
T2 - Chemistry of Materials
AU - Holtz, Megan E
AU - Levy Wendt, Ben
AU - Eley, Serena
AU - Sherbondy, Rachel
AU - Smaha, Rebecca W.
AU - Bartel, Christopher
AU - Talley, Kevin R.
AU - Perkins, Craig L
AU - Zakutayev, Andriy
AU - Brennecka, Geoff
PY - 2022
DA - 2022/08/01 00:00:00
PB - American Chemical Society (ACS)
SP - 6883-6893
IS - 15
VL - 34
SN - 0897-4756
SN - 1520-5002
ER -
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@article{2022_Sherbondy,
author = {Megan E Holtz and Ben Levy Wendt and Serena Eley and Rachel Sherbondy and Rebecca W. Smaha and Christopher Bartel and Kevin R. Talley and Craig L Perkins and Andriy Zakutayev and Geoff Brennecka},
title = {High-Throughput Selection and Experimental Realization of Two New Ce-Based Nitride Perovskites: CeMoN3 and CeWN3},
journal = {Chemistry of Materials},
year = {2022},
volume = {34},
publisher = {American Chemical Society (ACS)},
month = {aug},
url = {https://doi.org/10.1021/acs.chemmater.2c01282},
number = {15},
pages = {6883--6893},
doi = {10.1021/acs.chemmater.2c01282}
}
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Sherbondy, Rachel, et al. “High-Throughput Selection and Experimental Realization of Two New Ce-Based Nitride Perovskites: CeMoN3 and CeWN3.” Chemistry of Materials, vol. 34, no. 15, Aug. 2022, pp. 6883-6893. https://doi.org/10.1021/acs.chemmater.2c01282.