Atomic-displacement threshold energies and defect generation in irradiated β -Ga2O3: A first-principles investigation

Blair R. Tuttle, Nathaniel J. Karom, Andrew O'Hara, Ronald D. Schrimpf, Sokrates T. Pantelides

Research output: Contribution to journalArticlepeer-review

10 Scopus citations

Abstract

Gallium oxide is an emerging wide-bandgap semiconductor with promise for applications in space systems that may be exposed to energetic particles. We use molecular dynamics simulations, based on first principles density-functional methods, to determine the nature and stability of the defects generated by atoms knocked-out by particle irradiation at near threshold energies (found to be 28 ± 1 eV for Ga and 14 ± 1 eV for O). For Ga atoms, several types of low energy knock-out events result in defect complexes, but the final structures depend critically on the initial displacement direction. In contrast, a vacancy plus a peroxide linkage occurs in all types of low energy knock-out events of O atoms. Based on energy-barrier calculations, there is a low (high) probability for Ga (O) defect recombination. The electronic structure of residual, relaxed defects generated by Ga knock-outs reveals defect levels near the band edges.

Original languageEnglish (US)
Article number015703
JournalJournal of Applied Physics
Volume133
Issue number1
DOIs
StatePublished - Jan 7 2023

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy

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