Ternary nitride semiconductors in the rocksalt crystal structure

Sage R. Bauers, Aaron Holder, Wenhao Sun, Celeste L. Melamed, Rachel Woods-Robinson, John Mangum, John Perkins, William Tumas, Brian Gorman, Adele Tamboli, Gerbrand Ceder, Stephan Lany, Andriy Zakutayev

Research output: Contribution to journalArticlepeer-review

15 Citations (Scopus)


Inorganic nitrides with wurtzite crystal structures are well-known semiconductors used in optical and electronic devices. In contrast, rocksalt-structured nitrides are known for their superconducting and refractory properties. Breaking this dichotomy, here we report ternary nitride semiconductors with rocksalt crystal structures, remarkable electronic properties, and the general chemical formula MgxTM1xN (TM = Ti, Zr, Hf, Nb). Our experiments show that these materials form over a broad metal composition range, and that Mg-rich compositions are nondegenerate semiconductors with visible-range optical absorption onsets (1.8 to 2.1 eV) and up to 100 cm2 V−1·s−1 electron mobility for MgZrN2 grown on MgO substrates. Complementary ab initio calculations reveal that these materials have disorder-tunable optical absorption, large dielectric constants, and electronic bandgaps that are relatively insensitive to disorder. These ternary MgxTM1xN semiconductors are also structurally compatible both with binary TMN superconductors and main-group nitride semiconductors along certain crystallographic orientations. Overall, these results highlight MgxTM1xN as a class of materials combining the semiconducting properties of main-group wurtzite nitrides and rocksalt structure of superconducting transition-metal nitrides.

Original languageEnglish
Pages (from-to)14829-14834
Number of pages6
JournalProceedings of the National Academy of Sciences of the United States of America
Issue number30
Publication statusPublished - Jul 23 2019


  • Defect-tolerant materials
  • Materials discovery
  • Nitride semiconductors

ASJC Scopus subject areas

  • General

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