Orientation-Dependent Atomic-Scale Mechanism of $\beta$-$\mathrm{Ga}_{2}\mathrm{O}_{3}$ Thin Film Epitaxial Growth

TL;DR

This study uses large-scale machine-learning molecular dynamics simulations to uncover the orientation-dependent atomic-scale mechanisms governing the epitaxial growth of $eta$-Ga2O3 thin films, revealing the role of face-centered cubic stacking O sublattice migration.

Contribution

It systematically explores the growth mechanisms of $eta$-Ga2O3$ with four low Miller-index facets using advanced simulations, providing new atomic-scale insights into the epitaxial process.

Findings

Migration of face-centered cubic stacking O sublattice influences growth mechanisms.

Identification of stacking faults and twin boundaries consistent with experiments.

Insights into tailoring $eta$-Ga2O3$ properties for device applications.

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.