Experimental Synthesis of Theoretically Predicted Multivalent Ternary Nitride Materials

Zakutayev, Andriy; Bauers, Sage R.; Lany, Stephan

doi:10.1021/acs.chemmater.1c03014

Title: Experimental Synthesis of Theoretically Predicted Multivalent Ternary Nitride Materials

Journal Article · Tue Feb 01 00:00:00 EST 2022 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.1c03014· OSTI ID:1843070

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Materials Science Center, National Renewable Energy Laboratory, Golden, Colorado 80401, United States

Multivalent ternary nitride materials, which combine two metal cations with a nitrogen anion in equal amounts and charge balanced stoichiometry, tend to have relatively simple structures and promising properties for a broad range of applications. Historically, discovery of such new nitrides has been a bulk synthesis endeavor, following chemical intuition. In the past decade experimental synthesis of theoretically predicted materials, including as thin films, has changed this approach. In this perspective, we discuss progress in the experimental synthesis of theoretically predicted multivalent ternary nitrides, with the focus on Zn- and Mg-based materials. First-principles theoretical calculations predicted structures and properties of many new Zn-M-N and Mg-M-N materials and offered insights into the effects of cation ordering. Thin film and bulk experiments were used to synthesize some of these predicted multivalent ternary nitride compounds such as Zn₃MoN₄, Zn₂SbN₃, and Zn₂NbN₃, as well as MgZrN₂, Mg₂NbN₃, and Mg₂SbN₃, and many others. These multivalent ternary nitride success stories should inspire experimental synthesis of other underexplored materials predicted by theoretical calculations.

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Research Organization:: National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Energy Efficiency and Renewable Energy (EERE)

Grant/Contract Number:: AC36-08GO28308

OSTI ID:: 1843070

Alternate ID(s):: OSTI ID: 1845687

Report Number(s):: NREL/JA-5K00-80851

Journal Information:: Chemistry of Materials, Journal Name: Chemistry of Materials Vol. 34 Journal Issue: 4; ISSN 0897-4756

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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