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Title: Ternary nitride semiconductors in the rocksalt crystal structure

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 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 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 MgxTM1-xN semiconductors are also structurally compatible both with binaryTMN 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.

Authors:
ORCiD logo; ORCiD logo; ; ; ; ; ; ; ; ; ; ;
Publication Date:
Research Org.:
National Renewable Energy Lab. (NREL), Golden, CO (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1564313
Alternate Identifier(s):
OSTI ID: 1543124; OSTI ID: 1561931
Report Number(s):
NREL/JA-5K00-72466
Journal ID: ISSN 0027-8424; /pnas/116/30/14829.atom
Grant/Contract Number:  
AC36-08GO28308; AC02-05CH11231
Resource Type:
Published Article
Journal Name:
Proceedings of the National Academy of Sciences of the United States of America
Additional Journal Information:
Journal Name: Proceedings of the National Academy of Sciences of the United States of America Journal Volume: 116 Journal Issue: 30; Journal ID: ISSN 0027-8424
Publisher:
Proceedings of the National Academy of Sciences
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; materials discovery; nitride semiconductors; defect-tolerant materials

Citation Formats

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, and Zakutayev, Andriy. Ternary nitride semiconductors in the rocksalt crystal structure. United States: N. p., 2019. Web. doi:10.1073/pnas.1904926116.
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. Ternary nitride semiconductors in the rocksalt crystal structure. United States. doi:10.1073/pnas.1904926116.
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, and Zakutayev, Andriy. Wed . "Ternary nitride semiconductors in the rocksalt crystal structure". United States. doi:10.1073/pnas.1904926116.
@article{osti_1564313,
title = {Ternary nitride semiconductors in the rocksalt crystal structure},
author = {Bauers, Sage R. and Holder, Aaron and Sun, Wenhao and Melamed, Celeste L. and Woods-Robinson, Rachel and Mangum, John and Perkins, John and Tumas, William and Gorman, Brian and Tamboli, Adele and Ceder, Gerbrand and Lany, Stephan and Zakutayev, Andriy},
abstractNote = {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 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 MgxTM1-xN semiconductors are also structurally compatible both with binaryTMN 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.},
doi = {10.1073/pnas.1904926116},
journal = {Proceedings of the National Academy of Sciences of the United States of America},
number = 30,
volume = 116,
place = {United States},
year = {2019},
month = {7}
}

Journal Article:
Free Publicly Available Full Text
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DOI: 10.1073/pnas.1904926116

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Cited by: 10 works
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    Works referencing / citing this record:

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