Orientation-Dependent Atomic-Scale Mechanism of e̱ta-${\text{mathrmGa}}_2{\text{mathrmO}}_3$ Thin Film Epitaxial Growth

Abstract

$\beta$-${\mathrm{Ga}}_2{\mathrm{O}}_3$ has gained intensive interests of research and application as an ultrawide bandgap semiconductor. Epitaxial growth technique of the $\beta$-${\mathrm{Ga}}_2{\mathrm{O}}_3$ thin film possesses a fundamental and vital role in the ${\mathrm{Ga}}_2{\mathrm{O}}_3$-based device fabrication. In this work, epitaxial growth mechanisms of $\beta$-${\mathrm{Ga}}_2{\mathrm{O}}_3$ with four low Miller-index facets, namely (100), (010), (001), and ($\overline{2}$01), are systematically explored using large-scale machine-learning molecular dynamics simulations at the atomic scale. The simulations reveal that the migration of the face-centered cubic stacking O sublattice plays a predominant role in rationalizing the different growth mechanisms between (100)/(010)/(001) and ($\overline{2}$01) orientations. The resultant complex combinations of the stacking faults and twin boundaries are carefully identified, and shows a good agreement with the experimental observation and ab initio calculation. Our results provide useful insights into the gas-phase epitaxial growth of the $\beta$-${\mathrm{Ga}}_2{\mathrm{O}}_3$ thin films and suggest possible ways to tailor its properties for specific applications.