$β$-Ga$_2$O$_3$(001) surface reconstructions from first principles and experiment
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arXiv
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| Autori principali: | , , , , , , |
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| Natura: | Preprint |
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2025
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| _version_ | 1866914518949429248 |
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| author | Lion, Konstantin Mazzolini, Piero Egbo, Kingsley Markurt, Toni Bierwagen, Oliver Albrecht, Martin Draxl, Claudia |
| author_facet | Lion, Konstantin Mazzolini, Piero Egbo, Kingsley Markurt, Toni Bierwagen, Oliver Albrecht, Martin Draxl, Claudia |
| contents | We present a comprehensive investigation of reconstructions on $β$-Ga$_2$O$_3$(001) combining first-principles calculations with experimental observations. Using ab initio atomistic thermodynamics and replica-exchange grand-canonical molecular dynamics simulations, we explore the configurational space of possible reconstructions under varying chemical potentials of oxygen and gallium. Our calculations reveal several stable surface reconstructions, most notably a previously unreported 1$\times$2 reconstruction consisting of paired GaO$_4$ tetrahedra that exhibits remarkable stability across a wide range of experimental growth conditions. In this reconstruction, two Ga atoms share one oxygen bond and are separated by a distance of 2.64 Å along the [010] direction. High-angle annular dark-field scanning transmission electron microscopy imaging of homoepitaxially grown (001) layers is consistent with the predicted structure. Additional investigations of possible indium substitution at the surface sites, which can occur during metal-exchange catalysis growth, reveal a cooperative effect in In incorporation, with distinct stability regions for In-substituted structures under O-rich conditions. Our findings provide an understanding for controlling surface properties during epitaxial growth of $β$-Ga$_2$O$_3$(001). |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2510_09233 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | $β$-Ga$_2$O$_3$(001) surface reconstructions from first principles and experiment Lion, Konstantin Mazzolini, Piero Egbo, Kingsley Markurt, Toni Bierwagen, Oliver Albrecht, Martin Draxl, Claudia Materials Science We present a comprehensive investigation of reconstructions on $β$-Ga$_2$O$_3$(001) combining first-principles calculations with experimental observations. Using ab initio atomistic thermodynamics and replica-exchange grand-canonical molecular dynamics simulations, we explore the configurational space of possible reconstructions under varying chemical potentials of oxygen and gallium. Our calculations reveal several stable surface reconstructions, most notably a previously unreported 1$\times$2 reconstruction consisting of paired GaO$_4$ tetrahedra that exhibits remarkable stability across a wide range of experimental growth conditions. In this reconstruction, two Ga atoms share one oxygen bond and are separated by a distance of 2.64 Å along the [010] direction. High-angle annular dark-field scanning transmission electron microscopy imaging of homoepitaxially grown (001) layers is consistent with the predicted structure. Additional investigations of possible indium substitution at the surface sites, which can occur during metal-exchange catalysis growth, reveal a cooperative effect in In incorporation, with distinct stability regions for In-substituted structures under O-rich conditions. Our findings provide an understanding for controlling surface properties during epitaxial growth of $β$-Ga$_2$O$_3$(001). |
| title | $β$-Ga$_2$O$_3$(001) surface reconstructions from first principles and experiment |
| topic | Materials Science |
| url | https://arxiv.org/abs/2510.09233 |