Simulated Structural and Electronic Properties of Cation-Disordered ZnGeN2 and its Interface with GaN

Jacob Cordell; Moira Miller; M. Tellekamp; Adele Tamboli; Garritt Tucker; Stephan Lany

doi:10.1103/PhysRevApplied.18.064030

Simulated Structural and Electronic Properties of Cation-Disordered ZnGeN2 and its Interface with GaN

Jacob Cordell, Moira Miller, M. Tellekamp, Adele Tamboli, Garritt Tucker, Stephan Lany

Materials Science

Research output: Contribution to journal › Article › peer-review

7 Scopus Citations

Abstract

Cation disorder is increasingly being studied as a means of tuning properties in electronic materials. Through Monte Carlo simulations and first-principles calculations, we determine the ranges of elastic moduli and polarization constants in ZnGeN2 as a function of ordering. We use heterostructure calculations to demonstrate a disorder-dependent type-I or type-II band offset between relaxed GaN and strained ZnGeN2 in the polar [001] direction. Modeling polarization and band offsets, we then use these calculations to comment on which values are desirable for device design, which parameters are obtainable through targeted growth techniques, and the challenges that remain in realizing a device and understanding cation disorder in heterostructures. Although the elastic and polarization properties change little with the order parameter, the band characteristics undergo dramatic shifts, creating a type-I band offset in partially disordered material.

Original language	American English
Article number	064030
Number of pages	15
Journal	Physical Review Applied
Volume	18
Issue number	6
DOIs	https://doi.org/10.1103/PhysRevApplied.18.064030 https://doi.org/10.1103/PhysRevApplied.18.064030
State	Published - Dec 2022

Bibliographical note

Publisher Copyright:
© 2022 authors. Published by the American Physical Society. Published by the American Physical Society under the terms of the "https://creativecommons.org/licenses/by/4.0/"Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI. Open access publication funded by the National Renewable Energy Laboratory (NREL) Library, part of a national laboratory of the U.S. Department of Energy.

NREL Publication Number

NREL/JA-5K00-83165

Keywords

III-V
LED
modeling
side order
ZnGeN2

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https://www.nrel.gov/docs/fy23osti/83165.pdf

Cite this

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abstract = "Cation disorder is increasingly being studied as a means of tuning properties in electronic materials. Through Monte Carlo simulations and first-principles calculations, we determine the ranges of elastic moduli and polarization constants in ZnGeN2 as a function of ordering. We use heterostructure calculations to demonstrate a disorder-dependent type-I or type-II band offset between relaxed GaN and strained ZnGeN2 in the polar [001] direction. Modeling polarization and band offsets, we then use these calculations to comment on which values are desirable for device design, which parameters are obtainable through targeted growth techniques, and the challenges that remain in realizing a device and understanding cation disorder in heterostructures. Although the elastic and polarization properties change little with the order parameter, the band characteristics undergo dramatic shifts, creating a type-I band offset in partially disordered material.",

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AU - Tucker, Garritt

AU - Lany, Stephan

N1 - Publisher Copyright: © 2022 authors. Published by the American Physical Society. Published by the American Physical Society under the terms of the "https://creativecommons.org/licenses/by/4.0/"Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI. Open access publication funded by the National Renewable Energy Laboratory (NREL) Library, part of a national laboratory of the U.S. Department of Energy.

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AB - Cation disorder is increasingly being studied as a means of tuning properties in electronic materials. Through Monte Carlo simulations and first-principles calculations, we determine the ranges of elastic moduli and polarization constants in ZnGeN2 as a function of ordering. We use heterostructure calculations to demonstrate a disorder-dependent type-I or type-II band offset between relaxed GaN and strained ZnGeN2 in the polar [001] direction. Modeling polarization and band offsets, we then use these calculations to comment on which values are desirable for device design, which parameters are obtainable through targeted growth techniques, and the challenges that remain in realizing a device and understanding cation disorder in heterostructures. Although the elastic and polarization properties change little with the order parameter, the band characteristics undergo dramatic shifts, creating a type-I band offset in partially disordered material.

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Simulated Structural and Electronic Properties of Cation-Disordered ZnGeN2 and its Interface with GaN

Abstract

Bibliographical note

NREL Publication Number

Keywords

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