Stability of monodomain III-V crystals and antiphase boundaries over a Si monoatomic step
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arXiv
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| Autori principali: | , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2024
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| _version_ | 1866910580317618176 |
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| author | Gupta, D. Chandrasekharan, S. Pallikkara Thébaud, S. Cornet, C. Pedesseau, L. |
| author_facet | Gupta, D. Chandrasekharan, S. Pallikkara Thébaud, S. Cornet, C. Pedesseau, L. |
| contents | Here, we compare the stabilities of different III-V crystals configurations on stepped Si substrates, with or without anti-phase boundaries, for abrupt and compensated interfaces, using density functional theory. Thermodynamic stability of the different heterostructures is analyzed with an atomic scale description of charge densities distribution and mechani-cal strain. We show that the configuration where a III-V crystal adapts to a Si monoatomic step through change of charge compensation at the hetero-interface is much more stable than the configuration in which an antiphase boundary is formed. This study thus demonstrates that antiphase boundaries commonly observed in III-V/Si samples are not origi-nating from Si monoatomic step edges but from inevitable kinetically driven coalescence of monophase 3D III-V islands. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2406_09476 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Stability of monodomain III-V crystals and antiphase boundaries over a Si monoatomic step Gupta, D. Chandrasekharan, S. Pallikkara Thébaud, S. Cornet, C. Pedesseau, L. Materials Science Applied Physics Chemical Physics Computational Physics Here, we compare the stabilities of different III-V crystals configurations on stepped Si substrates, with or without anti-phase boundaries, for abrupt and compensated interfaces, using density functional theory. Thermodynamic stability of the different heterostructures is analyzed with an atomic scale description of charge densities distribution and mechani-cal strain. We show that the configuration where a III-V crystal adapts to a Si monoatomic step through change of charge compensation at the hetero-interface is much more stable than the configuration in which an antiphase boundary is formed. This study thus demonstrates that antiphase boundaries commonly observed in III-V/Si samples are not origi-nating from Si monoatomic step edges but from inevitable kinetically driven coalescence of monophase 3D III-V islands. |
| title | Stability of monodomain III-V crystals and antiphase boundaries over a Si monoatomic step |
| topic | Materials Science Applied Physics Chemical Physics Computational Physics |
| url | https://arxiv.org/abs/2406.09476 |