Ternary nitride semiconductors in the rocksalt crystal structure

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

doi:10.1073/pnas.1904926116

Title: Ternary nitride semiconductors in the rocksalt crystal structure

Journal Article · Wed Jul 03 00:00:00 EDT 2019 · Proceedings of the National Academy of Sciences of the United States of America

DOI:https://doi.org/10.1073/pnas.1904926116· OSTI ID:1564313

^[1];

^[2]; Sun, Wenhao ^[3]; Melamed, Celeste L. ^[4]; Woods-Robinson, Rachel ^[5]; Mangum, John ^[6]; Perkins, John ^[1]; Tumas, William ^[1]; Gorman, Brian ^[6]; Tamboli, Adele ^[1]; Ceder, Gerbrand ^[7]; Lany, Stephan ^[1]; Zakutayev, Andriy ^[1]

Materials Science Center, National Renewable Energy Laboratory, Golden, CO 80401,
Materials Science Center, National Renewable Energy Laboratory, Golden, CO 80401,, Department of Chemical and Biological Engineering, University of Colorado, Boulder, Boulder, CO 80309,
Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720,
Materials Science Center, National Renewable Energy Laboratory, Golden, CO 80401,, Department of Physics, Colorado School of Mines, Golden, CO 80401,
Materials Science Center, National Renewable Energy Laboratory, Golden, CO 80401,, Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720,, Applied Science and Technology Graduate Group, University of California, Berkeley, CA 94720,
Department of Metallurgical and Materials Engineering, Colorado School of Mines, Golden, CO 80401,
Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720,, Department of Materials Science and Engineering, University of California, Berkeley, CA 94720

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_xTM_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 cm²V^-1s^-1electron mobility for MgZrN₂grown 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_xTM_1-xN semiconductors are also structurally compatible both with binaryTMN superconductors and main-group nitride semiconductors along certain crystallographic orientations. Overall, these results highlight Mg_xTM_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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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Next Generation of Materials by Design: Incorporating Metastability (CNGMD); National Renewable Energy Laboratory (NREL), Golden, CO (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC36-08GO28308; AC02-05CH11231

OSTI ID:: 1564313

Alternate ID(s):: OSTI ID: 1543124; OSTI ID: 1561931

Report Number(s):: NREL/JA-5K00-72466

Journal Information:: Proceedings of the National Academy of Sciences of the United States of America, Journal Name: Proceedings of the National Academy of Sciences of the United States of America Vol. 116 Journal Issue: 30; ISSN 0027-8424

Publisher:: Proceedings of the National Academy of SciencesCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 47 works

Citation information provided by
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