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

Research output: Contribution to journalArticlepeer-review

5 Scopus Citations


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 languageAmerican English
Article number064030
Number of pages15
JournalPhysical Review Applied
Issue number6
StatePublished - 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 ""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


  • III-V
  • LED
  • modeling
  • side order
  • ZnGeN2


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