Nitrides are an important class of materials including examples with exceptional electronic and mechanical properties. When compared to oxides, however, it is striking that there are much fewer know nitride phases, with only 1 nitride entry in the Inorganic Crystal Structure Database (ICSD) for every 14 oxides. This observation suggests nitrides as an interesting chemical space for exploration and discovery of novel materials. The search for so far unknown compounds requires a broader search for potentially stable stoichiometries and crystal structures. We have performed a search of close to 1000 A-B-N ternary nitride spaces, using likely prototype crystal structures and high-throughput calculations. This search resulted in more than 100 novel stable or stabilizable ternary nitrides. After selecting specific families of A-B-N combinations, we perform first principles structure predictions, predict the stability ranges of the stable or metastable stoichiometries, and perform electronic structure calculations of the optoelectronic properties. Thereby, this effort is beginning to map the uncharted regions in the space of ternary nitrides.

Search, discovery, and properties of ternary nitrides

255th National Meeting (2018)

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