A map of the inorganic ternary metal nitrides

We employ a suite of computational materials discovery and informatics tools to construct a large stability map of ternary nitrides, allowing discovery of new stable ternary nitrides and providing insight into principles that govern nitride stability.

Exploratory synthesis in new chemical spaces is the essence of solid-state chemistry. However, uncharted chemical spaces can be difficult to navigate, especially when materials synthesis is challenging. Nitrides represent one such space, where stringent synthesis constraints have limited the exploration of this important class of functional materials. Here, we employ a suite of computational materials discovery and informatics tools to construct a large stability map of the inorganic ternary metal nitrides. Our map clusters the ternary nitrides into chemical families with distinct stability and metastability, and highlights hundreds of promising new ternary nitride spaces for experimental investigation—from which we experimentally realized seven new Zn- and Mg-based ternary nitrides. By extracting the mixed metallicity, ionicity and covalency of solid-state bonding from the density functional theory (DFT)-computed electron density, we reveal the complex interplay between chemistry, composition and electronic structure in governing large-scale stability trends in ternary nitride materials.

Interactive Ternary Nitrides Map

Linke to our NREL Press Release

Link to article in Nature Materials

Paper by Elisbetta Arca on the synthesis of our first predicted ternary nitride material, in the Zn-Mo-N space, which has remarkable band-gap tunability with the Zn/Mo ratio.

Paper by Elisabetta Arca on the synthesis of the first antimony containing nitride semiconductor, Zn-Sb-N

Paper by Sage Bauers on the synthesis of several new Magnesium-based ternary metal nitride semiconductors, surprisingly, in the Rocksalt crystal structure, in constrast to the traditional Wurtzite nitride semiconductors.


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