期刊
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
卷 116, 期 30, 页码 14829-14834出版社
NATL ACAD SCIENCES
DOI: 10.1073/pnas.1904926116
关键词
materials discovery; nitride semiconductors; defect-tolerant materials
资金
- U.S. Department of Energy (DOE) [DE-AC36-08GO28308]
- Alliance for Sustainable Energy, LLC
- Office of Science
- Office of Basic Energy Sciences (BES), as part of the Energy Frontier Research Center Center for Next Generation of Materials Design: Incorporating Metastability
- DOE, Office of Energy Efficiency and Renewable Energy
- DOE, SC, BES [DE-AC02-76SF00515]
- DOE, SC, BES, Materials Sciences and Engineering Division
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 MgxTM1-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 cm(2) 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 MgxTM1-xN semiconductors are also structurally compatible both with binary TMN superconductors and main-group nitride semiconductors along certain crystallographic orientations. Overall, these results highlight MgxTM1-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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