Orientation-Dependent Atomic-Scale Mechanism of $β$-$\mathrm{Ga}_{2}\mathrm{O}_{3}$ Thin Film Epitaxial Growth
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arXiv
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| Format: | Preprint |
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2023
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| _version_ | 1866929213798350848 |
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| author | Zhang, Jun Zhao, Junlei Chen, Junting Hua, Mengyuan |
| author_facet | Zhang, Jun Zhao, Junlei Chen, Junting Hua, Mengyuan |
| contents | $β$-$\mathrm{Ga}_{2}\mathrm{O}_{3}$ has gained intensive interests of research and application as an ultrawide bandgap semiconductor. Epitaxial growth technique of the $β$-$\mathrm{Ga}_{2}\mathrm{O}_{3}$ 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 $β$-$\mathrm{Ga}_{2}\mathrm{O}_{3}$ 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 $β$-$\mathrm{Ga}_{2}\mathrm{O}_{3}$ thin films and suggest possible ways to tailor its properties for specific applications. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2309_09629 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Orientation-Dependent Atomic-Scale Mechanism of $β$-$\mathrm{Ga}_{2}\mathrm{O}_{3}$ Thin Film Epitaxial Growth Zhang, Jun Zhao, Junlei Chen, Junting Hua, Mengyuan Materials Science Computational Physics $β$-$\mathrm{Ga}_{2}\mathrm{O}_{3}$ has gained intensive interests of research and application as an ultrawide bandgap semiconductor. Epitaxial growth technique of the $β$-$\mathrm{Ga}_{2}\mathrm{O}_{3}$ 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 $β$-$\mathrm{Ga}_{2}\mathrm{O}_{3}$ 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 $β$-$\mathrm{Ga}_{2}\mathrm{O}_{3}$ thin films and suggest possible ways to tailor its properties for specific applications. |
| title | Orientation-Dependent Atomic-Scale Mechanism of $β$-$\mathrm{Ga}_{2}\mathrm{O}_{3}$ Thin Film Epitaxial Growth |
| topic | Materials Science Computational Physics |
| url | https://arxiv.org/abs/2309.09629 |