Threshold displacement energy map of Frenkel pair generation in $\rm Ga_2O_3$ from machine-learning-driven molecular dynamics simulations

• DOI: 10.48550/arxiv.2401.14039
• Publication Date: 2024-01-01
• Authors: Huan He; J. Zhao; Jesper Byggmästar; Ru He; K. Nordlund; Chaohui He; Flyura Djurabekova
• Keywords: Frenkel defect; radiation damage; Gallium Oxide; Tetrahedron

$\beta$ phase gallium oxide ($\beta$-$\rm Ga_2O_3$) demonstrates tremendous potential for electronics applications and offers promising prospects integration into future space systems with the necessity of high radiation resistance. Therefore, a comprehensive understanding threshold displacement energy (TDE) radiation-induced formation Frenkel pairs (FPs) in this material is vital but has not yet been thoroughly studied. In work, we performed over 5,000 molecular dynamics simulations using our machine-learning potentials to determine TDE investigate FPs. The average TDEs two Ga sites, Ga1 (tetrahedral site) Ga2 (octahedral site), are 22.9 20.0 eV, respectively. While three O sites nearly uniform, ranging from 17.0 17.4 eV. generated maps reveal significant differences behavior between these five atomic sites. Our developed defect identification methods successfully categorize various types FPs material, more than ten being produced during simulations. atoms found form main split interstitial site on O1 most common. Finally, recombination barriers indicate that FP higher possibility recovery upon annealing. findings provide important insights studies damage defects $\rm Ga_2O_3$ can contribute design development Ga_2O_3$-based devices