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
Author Information
Sage R Bauers: Materials Science Center, National Renewable Energy Laboratory, Golden, CO 80401; sage.bauers@nrel.gov andriy.zakutayev@nrel.gov. ORCID
Aaron Holder: Materials Science Center, National Renewable Energy Laboratory, Golden, CO 80401. ORCID
Wenhao Sun: Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720.
Celeste L Melamed: Materials Science Center, National Renewable Energy Laboratory, Golden, CO 80401.
Rachel Woods-Robinson: Materials Science Center, National Renewable Energy Laboratory, Golden, CO 80401.
John Mangum: Department of Metallurgical and Materials Engineering, Colorado School of Mines, Golden, CO 80401.
John Perkins: Materials Science Center, National Renewable Energy Laboratory, Golden, CO 80401.
William Tumas: Materials Science Center, National Renewable Energy Laboratory, Golden, CO 80401.
Brian Gorman: Department of Metallurgical and Materials Engineering, Colorado School of Mines, Golden, CO 80401.
Adele Tamboli: Materials Science Center, National Renewable Energy Laboratory, Golden, CO 80401.
Gerbrand Ceder: Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720.
Stephan Lany: Materials Science Center, National Renewable Energy Laboratory, Golden, CO 80401.
Andriy Zakutayev: Materials Science Center, National Renewable Energy Laboratory, Golden, CO 80401; sage.bauers@nrel.gov andriy.zakutayev@nrel.gov.
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 Mg N ( = 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 cm V���s electron mobility for MgZrN 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 Mg N semiconductors are also structurally compatible both with binary N superconductors and main-group nitride semiconductors along certain crystallographic orientations. Overall, these results highlight Mg N as a class of materials combining the semiconducting properties of main-group wurtzite nitrides and rocksalt structure of superconducting transition-metal nitrides.
