Simulated Structural and Electronic Properties of Cation-Disordered ZnGeN2 and its Interface with GaN: Article No. 064030

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

Research output: Contribution to journalArticlepeer-review

3 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 languageAmerican English
Number of pages15
JournalPhysical Review Applied
Volume18
Issue number6
DOIs
StatePublished - 2022

NREL Publication Number

  • NREL/JA-5K00-83165

Keywords

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

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