Thermodynamic Routes to Novel Metastable Nitrogen-Rich Nitrides

Sun, Wenhao; Holder, Aaron; Orvañanos, Bernardo; Arca, Elisabetta; Zakutayev, Andriy; Lany, Stephan; Ceder, Gerbrand

doi:10.1021/acs.chemmater.7b02399

Title: Thermodynamic Routes to Novel Metastable Nitrogen-Rich Nitrides

Journal Article · Mon Jul 17 00:00:00 EDT 2017 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.7b02399· OSTI ID:1390029

^[1]; Holder, Aaron ^[2]; Orvañanos, Bernardo ^[3]; Arca, Elisabetta ^[4];

^[4]; Lany, Stephan ^[4]; Ceder, Gerbrand ^[5]

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
National Renewable Energy Lab. (NREL), Golden, CO (United States); Univ. of Colorado, Boulder, CO (United States)
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
National Renewable Energy Lab. (NREL), Golden, CO (United States)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); Univ. of California, Berkeley, CA (United States)

Compared to oxides, the nitrides are relatively unexplored, making them a promising chemical space for novel materials discovery. Of particular interest are nitrogen-rich nitrides, which often possess useful semiconducting properties for electronic and optoelectronic applications. However, such nitrogen-rich compounds are generally metastable, and the lack of a guiding theory for their synthesis has limited their exploration. Here, we review the remarkable metastability of observed nitrides, and examine the thermodynamics of how reactive nitrogen precursors can stabilize metastable nitrogen-rich compositions during materials synthesis. We map these thermodynamic strategies onto a predictive computational search, training a data-mined ionic substitution algorithm specifically for nitride discovery, which we combine with grand-canonical DFT-SCAN phase stability calculations to compute stabilizing nitrogen chemical potentials. We identify several new nitrogen-rich binary nitrides for experimental investigation, notably the transition metal nitrides Mn₃N₄, Cr₃N₄, V₃N₄, and Nb₃N₅, the main group nitride SbN, and the pernitrides FeN₂, CrN₂, and Cu₂N₂. By formulating rational thermodynamic routes to metastable compounds, we expand the search space for functional technological materials beyond equilibrium phases and compositions.

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Research Organization:: National Renewable Energy Laboratory (NREL), Golden, CO (United States); Energy Frontier Research Centers (EFRC) (United States). Center for Next Generation of Materials by Design: Incorporating Metastability (CNGMD); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC36-08GO28308; AC02-05CH11231

OSTI ID:: 1390029

Alternate ID(s):: OSTI ID: 1476527

Report Number(s):: NREL/JA-5K00-70097

Journal Information:: Chemistry of Materials, Vol. 29, Issue 16; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 93 works

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High-pressure synthesis of ultraincompressible hard rhenium nitride pernitride Re2(N2)N2 stable at ambient conditions Bykov, Maxim; Fei, Hongzhan; Ponomareva, Alena V. Unpublished https://doi.org/10.13140/rg.2.2.31484.59525	text	January 2019
Fe-N system at high pressure reveals a compound featuring polymeric nitrogen chains Bykov, Maxim; Bykova, E.; Aprilis, G. Deutsches Elektronen-Synchrotron, DESY, Hamburg https://doi.org/10.3204/pubdb-2018-02626	text	January 2018
Single-crystal diffractometer coupled with double-sided laser heating system at the Extreme Conditions Beamline P02.2 at PETRAIII Bykova, Elena; Aprilis, Georgios; Bykov, Maxim Deutsches Elektronen-Synchrotron, DESY, Hamburg https://doi.org/10.3204/pubdb-2019-02949	text	January 2019
High-pressure synthesis of ultraincompressible hard rhenium nitride pernitride $Re_{2}(N_{2})(N)_{2}$ stable at ambient conditions Bykov, Maxim; Chariton, Stella; Fei, Hongzhan Deutsches Elektronen-Synchrotron, DESY, Hamburg https://doi.org/10.3204/pubdb-2019-02755	text	January 2019
A Novel High‐Pressure Tin Oxynitride $Sn_{2}N_{2}O$ Bhat, Shrikant; Wiehl, Leonore; Haseen, Shariq Deutsches Elektronen-Synchrotron, DESY, Hamburg https://doi.org/10.3204/pubdb-2019-04234	text	January 2019
On the Balance of Intercalation and Conversion Reactions in Battery Cathodes Hannah, Daniel C.; Gautam, Gopalakrishnan Sai; Canepa, Pieremanuele arXiv https://doi.org/10.48550/arxiv.1804.06704	text	January 2018
A Map of the Inorganic Ternary Metal Nitrides Sun, Wenhao; Bartel, Christopher; Arca, Elisabetta arXiv https://doi.org/10.48550/arxiv.1809.09202	text	January 2018
Text-mined dataset of inorganic materials synthesis recipes Kononova, Olga; Huo, Haoyan; He, Tanjin Scientific Data, Vol. 6, Issue 1 https://doi.org/10.1038/s41597-019-0224-1	journal	October 2019

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