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标题：Ternary nitride semiconductors in the rocksalt crystal structure
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作者：Sage R. Bauers ; Sage R. Bauers ; Aaron Holder 等
期刊名称：Proceedings of the National Academy of Sciences
印刷版ISSN：0027-8424
电子版ISSN：1091-6490
出版年度：2019
卷号：116
期号：30
页码：14829-14834
DOI：10.1073/pnas.1904926116
出版社：The National Academy of Sciences of the United States of America
摘要：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 TM N 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.
关键词：materials discovery ; nitride semiconductors ; defect-tolerant materials