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_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.

Authors:

Bauers, Sage R.  ^[1];

• Search DOE PAGES for author "Bauers, Sage R."
• Search DOE PAGES for ORCID "0000-0002-6505-5016"

Holder, Aaron  ^[2];

• Search DOE PAGES for author "Holder, Aaron"
• Search DOE PAGES for ORCID "0000-0002-1878-1541"

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]

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+ Show Author Affiliations

1. Materials Science Center, National Renewable Energy Laboratory, Golden, CO 80401,
2. Materials Science Center, National Renewable Energy Laboratory, Golden, CO 80401,, Department of Chemical and Biological Engineering, University of Colorado, Boulder, Boulder, CO 80309,
3. Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720,
4. Materials Science Center, National Renewable Energy Laboratory, Golden, CO 80401,, Department of Physics, Colorado School of Mines, Golden, CO 80401,
5. 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,
6. Department of Metallurgical and Materials Engineering, Colorado School of Mines, Golden, CO 80401,
7. Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720,, Department of Materials Science and Engineering, University of California, Berkeley, CA 94720

Publication Date:

Wed Jul 03 00:00:00 EDT 2019

Research Org.:

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 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

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