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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 Mg x TM 1−x N ( 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 MgZrN 2 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 Mg x TM 1−x N semiconductors are also structurally compatible both with binary TM N superconductors and main-group nitride semiconductors along certain crystallographic orientations. Overall, these results highlight Mg x TM 1−x N 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 [1]; ORCiD logo [2];  [3];  [4];  [5];  [1];  [1];  [1];  [6];  [1];  [7];  [1];  [1]
  1. National Renewable Energy Lab. (NREL), Golden, CO (United States). Materials Science Center
  2. National Renewable Energy Lab. (NREL), Golden, CO (United States). Materials Science Center; Univ. of Colorado, Boulder, CO (United States). Dept. of Chemical and Biological Engineering
  3. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Science Division
  4. National Renewable Energy Lab. (NREL), Golden, CO (United States). Materials Science Center; Colorado School of Mines, Golden, CO (United States). Dept. of Physics
  5. National Renewable Energy Lab. (NREL), Golden, CO (United States).; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division; Univ. of California, Berkeley, CA (United States). Applied Science and Technology Graduate Group
  6. Colorado School of Mines, Golden, CO (United States). Dept. of Metallurgical and Materials Engineering
  7. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Science Division; Univ. of California, Berkeley, CA (United States). Department of Materials Science and Engineering
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1564313
Alternate Identifier(s):
OSTI ID: 1561931
Grant/Contract Number:  
AC02-05CH11231; AC36-08GO28308
Resource Type:
Published Article
Journal Name:
Proceedings of the National Academy of Sciences of the United States of America
Additional Journal Information:
Journal Volume: 116; Journal Issue: 30; Journal ID: ISSN 0027-8424
Publisher:
National Academy of Sciences, Washington, DC (United States)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

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 Mg x TM 1−x N ( 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 MgZrN 2 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 Mg x TM 1−x N semiconductors are also structurally compatible both with binary TM N superconductors and main-group nitride semiconductors along certain crystallographic orientations. Overall, these results highlight Mg x TM 1−x N 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
Publisher's Version of Record
DOI: 10.1073/pnas.1904926116

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Cited by: 1 work
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