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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 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.

Authors:
 [1];  [1];  [2];  [1];  [1];  [3];  [1];  [1];  [3];  [1];  [4]; ORCiD logo [1]; ORCiD logo [1]
  1. National Renewable Energy Laboratory (NREL), Golden, CO (United States)
  2. Lawrence Berkeley National Laboratory
  3. Colorado School of Mines
  4. Lawrence Berkeley National Laboratory; University of California, Berkeley
Publication Date:
Research Org.:
National Renewable Energy Lab. (NREL), Golden, CO (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1543124
Report Number(s):
NREL/JA-5K00-72466
DOE Contract Number:  
AC36-08GO28308
Resource Type:
Journal 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
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, Holder, Aaron M, Sun, Wenhao, Melamed, Celeste, Woods-Robinson, Rachel, Mangum, John, Perkins, John D, Tumas, William, Gorman, Brian, Tamboli, Adele C, Ceder, Gerbrand, Lany, Stephan, and Zakutayev, Andriy A. Ternary Nitride Semiconductors in the Rocksalt Crystal Structure. United States: N. p., 2019. Web. doi:10.1073/pnas.1904926116.
Bauers, Sage, Holder, Aaron M, Sun, Wenhao, Melamed, Celeste, Woods-Robinson, Rachel, Mangum, John, Perkins, John D, Tumas, William, Gorman, Brian, Tamboli, Adele C, Ceder, Gerbrand, Lany, Stephan, & Zakutayev, Andriy A. Ternary Nitride Semiconductors in the Rocksalt Crystal Structure. United States. doi:10.1073/pnas.1904926116.
Bauers, Sage, Holder, Aaron M, Sun, Wenhao, Melamed, Celeste, Woods-Robinson, Rachel, Mangum, John, Perkins, John D, Tumas, William, Gorman, Brian, Tamboli, Adele C, Ceder, Gerbrand, Lany, Stephan, and Zakutayev, Andriy A. Wed . "Ternary Nitride Semiconductors in the Rocksalt Crystal Structure". United States. doi:10.1073/pnas.1904926116.
@article{osti_1543124,
title = {Ternary Nitride Semiconductors in the Rocksalt Crystal Structure},
author = {Bauers, Sage and Holder, Aaron M and Sun, Wenhao and Melamed, Celeste and Woods-Robinson, Rachel and Mangum, John and Perkins, John D and Tumas, William and Gorman, Brian and Tamboli, Adele C and Ceder, Gerbrand and Lany, Stephan and Zakutayev, Andriy A},
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 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.},
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}
}

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