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Area of Science:

  • Materials Science
  • Surface Science
  • Computational Materials Science

Background:

  • High-quality beta-gallium oxide (β-Ga2O3) thin films are critical for next-generation power electronics and deep-UV optoelectronic devices.
  • Homoepitaxial growth is key to achieving the necessary material quality for high-performance Ga2O3-based devices.
  • Understanding the atomic mechanisms governing surface morphology during growth is essential for optimizing device performance.

Purpose of the Study:

  • To elucidate the step-flow growth mechanism on the β-Ga2O3 (100) facet.
  • To identify the dominant atomic species responsible for surface migration.
  • To investigate the influence of crystallographic orientation and substrate miscut on growth morphology and defect formation.

Main Methods:

  • Machine-learning molecular dynamics (ML-MD) simulations were employed to model atomic interactions and diffusion processes.
  • Density functional theory (DFT) calculations were utilized to determine surface energies and adatom behavior.
  • Simulations focused on the β-Ga2O3 (100) facet, analyzing adatom diffusion and step-edge kinetics.

Main Results:

  • Gallium (Ga) adatoms and Ga-O adatom pairs were identified as the primary mobile species facilitating efficient surface migration on the (100) facet.
  • The intrinsic asymmetric monoclinic structure of β-Ga2O3 creates a two-stage Ehrlich-Schwoebel barrier at the [00-1] step edge, hindering double-step formation and hillocks.
  • Substrate miscut towards [00-1] did not result in stable twin boundary nucleation, while miscut towards [001] promoted spontaneous twin boundary formation.

Conclusions:

  • The study reveals the key atomic mechanisms governing step-flow growth on β-Ga2O3 (100), highlighting the role of mobile Ga species and the impact of the crystal structure.
  • The findings provide crucial insights for optimizing homoepitaxial growth conditions to achieve high-quality β-Ga2O3 films with reduced defects.
  • The understanding gained is transferable to the step-flow growth mechanisms of other related material systems.