Orientation-dependent surface radiation damage in β-Ga2O3 explored by atomistic simulations

TQ Liu and ZY Li and JL Zhao and XY Fei and JR Feng and YJ Zuo and MY Hua and YZ Guo and S Liu and ZF Zhang, ACTA MATERIALIA, 300, 121484 (2025).

DOI: 10.1016/j.actamat.2025.121484

Ultrawide bandgap semiconductor /3-Ga2O3 holds significant potential for applications in high-radiation environments. One of the primary challenges in its practical application is understanding the mechanisms of surface radiation damage under extreme conditions. In this study, we investigate the orientation-dependent mechanisms of primary radiation damage on four experimentally relevant /3-Ga2O3 surface orientations, (100), (010), (001), and (201). We employ atomistic computational modeling approaches integrating machine-learning-driven molecular dynamics simulations with density functional theory calculations. Initial cascade simulations reveal that Ga vacancies and O interstitials are the predominant defects across all four surfaces, accompanied by abundant GaO and sparse OGa antisite defects. Notably, the (010) surface exhibits the lowest defect density, owing to its pronounced channeling effect, which results in a spatially dispersed damage distribution. This leads to a distinctive defect evolution behavior for the (010) surface, compared with the three non-channeling surfaces. These atomic-level insights are crucial for assessing the irradiation tolerance and predicting the performance changes of /3-Ga2O3-based devices in irradiated environments.

Return to Publications page