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Ternary nitride semiconductors in the rocksalt crystal structure.

  • Author(s): Bauers, Sage R
  • Holder, Aaron
  • Sun, Wenhao
  • Melamed, Celeste L
  • Woods-Robinson, Rachel
  • Mangum, John
  • Perkins, John
  • Tumas, William
  • Gorman, Brian
  • Tamboli, Adele
  • Ceder, Gerbrand
  • Lany, Stephan
  • Zakutayev, Andriy
  • et al.
Abstract

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 Mgx TM 1-xN (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 Mgx TM 1-xN semiconductors are also structurally compatible both with binary TMN superconductors and main-group nitride semiconductors along certain crystallographic orientations. Overall, these results highlight Mgx TM 1-xN as a class of materials combining the semiconducting properties of main-group wurtzite nitrides and rocksalt structure of superconducting transition-metal nitrides.

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