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

Research output: Contribution to journalArticle

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 MgxTM1xN (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 MgxTM1xN semiconductors are also structurally compatible both with binary TMN superconductors and main-group nitride semiconductors along certain crystallographic orientations. Overall, these results highlight MgxTM1xN as a class of materials combining the semiconducting properties of main-group wurtzite nitrides and rocksalt structure of superconducting transition-metal nitrides.

Original languageEnglish
Pages (from-to)14829-14834
Number of pages6
JournalProceedings of the National Academy of Sciences of the United States of America
Volume116
Issue number30
DOIs
Publication statusPublished - Jul 23 2019

Fingerprint

Semiconductors
Metals
Optical Devices
Electrons

Keywords

  • Defect-tolerant materials
  • Materials discovery
  • Nitride semiconductors

ASJC Scopus subject areas

  • General

Cite this

Bauers, S. R., Holder, A., Sun, W., Melamed, C. L., Woods-Robinson, R., Mangum, J., ... Zakutayev, A. (2019). Ternary nitride semiconductors in the rocksalt crystal structure. Proceedings of the National Academy of Sciences of the United States of America, 116(30), 14829-14834. https://doi.org/10.1073/pnas.1904926116

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.

In: Proceedings of the National Academy of Sciences of the United States of America, Vol. 116, No. 30, 23.07.2019, p. 14829-14834.

Research output: Contribution to journalArticle

Bauers, SR, Holder, A, Sun, W, Melamed, CL, Woods-Robinson, R, Mangum, J, Perkins, J, Tumas, W, Gorman, B, Tamboli, A, Ceder, G, Lany, S & Zakutayev, A 2019, 'Ternary nitride semiconductors in the rocksalt crystal structure', Proceedings of the National Academy of Sciences of the United States of America, vol. 116, no. 30, pp. 14829-14834. https://doi.org/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. In: Proceedings of the National Academy of Sciences of the United States of America. 2019 ; Vol. 116, No. 30. pp. 14829-14834.
@article{1fbe2774167148c2b2206a9230db9cbb,
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 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 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.",
keywords = "Defect-tolerant materials, Materials discovery, Nitride semiconductors",
author = "Bauers, {Sage R.} and Aaron Holder and Wenhao Sun and Melamed, {Celeste L.} and Rachel Woods-Robinson and John Mangum and John Perkins and William Tumas and Brian Gorman and Adele Tamboli and Gerbrand Ceder and Stephan Lany and Andriy Zakutayev",
year = "2019",
month = "7",
day = "23",
doi = "10.1073/pnas.1904926116",
language = "English",
volume = "116",
pages = "14829--14834",
journal = "Proceedings of the National Academy of Sciences of the United States of America",
issn = "0027-8424",
number = "30",

}

TY - JOUR

T1 - Ternary nitride semiconductors in the rocksalt crystal structure

AU - Bauers, Sage R.

AU - Holder, Aaron

AU - Sun, Wenhao

AU - Melamed, Celeste L.

AU - Woods-Robinson, Rachel

AU - Mangum, John

AU - Perkins, John

AU - Tumas, William

AU - Gorman, Brian

AU - Tamboli, Adele

AU - Ceder, Gerbrand

AU - Lany, Stephan

AU - Zakutayev, Andriy

PY - 2019/7/23

Y1 - 2019/7/23

N2 - 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 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 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.

AB - 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 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 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.

KW - Defect-tolerant materials

KW - Materials discovery

KW - Nitride semiconductors

UR - http://www.scopus.com/inward/record.url?scp=85067360205&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85067360205&partnerID=8YFLogxK

U2 - 10.1073/pnas.1904926116

DO - 10.1073/pnas.1904926116

M3 - Article

C2 - 31270238

AN - SCOPUS:85067360205

VL - 116

SP - 14829

EP - 14834

JO - Proceedings of the National Academy of Sciences of the United States of America

JF - Proceedings of the National Academy of Sciences of the United States of America

SN - 0027-8424

IS - 30

ER -