Inevitable Si surface passivation prior to III-V/Si epitaxy: A strong impact on wetting properties
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arXiv
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| Auteurs principaux: | , , , |
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| Format: | Preprint |
| Publié: |
2023
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| _version_ | 1866910304109068288 |
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| author | Chandrasekharan, S. Pallikkara Gupta, D. Cornet, C. Pedesseau, L. |
| author_facet | Chandrasekharan, S. Pallikkara Gupta, D. Cornet, C. Pedesseau, L. |
| contents | Here, we quantitatively estimate the impact of the inevitable Si surface passivation prior to III-V/Si hetero-epitaxy on the surface energy of the Si initial substrate, and explore its consequences for the description of wetting properties. Density Functional Theory is used to determine absolute surface energies of P- and Ga-passivated Si surfaces and their dependencies with the chemical potential. Especially, we show that, while a ~90 meV/$Å^2$ surface energy is usually considered for the nude Si surface, surface passivation by Ga- or P- atoms leads to a strong stabilization of the surface, with a surface energy in the [50-75 meV/$Å^2$] range. The all-ab initio analysis of the wetting properties indicate that a complete wetting situation would become possible only if the initial passivated Si surface could be destabilized by at least 15 meV/$Å^2$ or if the III-V (001) surface could be stabilized by the same amount. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2312_01412 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Inevitable Si surface passivation prior to III-V/Si epitaxy: A strong impact on wetting properties Chandrasekharan, S. Pallikkara Gupta, D. Cornet, C. Pedesseau, L. Materials Science Applied Physics Chemical Physics Computational Physics Here, we quantitatively estimate the impact of the inevitable Si surface passivation prior to III-V/Si hetero-epitaxy on the surface energy of the Si initial substrate, and explore its consequences for the description of wetting properties. Density Functional Theory is used to determine absolute surface energies of P- and Ga-passivated Si surfaces and their dependencies with the chemical potential. Especially, we show that, while a ~90 meV/$Å^2$ surface energy is usually considered for the nude Si surface, surface passivation by Ga- or P- atoms leads to a strong stabilization of the surface, with a surface energy in the [50-75 meV/$Å^2$] range. The all-ab initio analysis of the wetting properties indicate that a complete wetting situation would become possible only if the initial passivated Si surface could be destabilized by at least 15 meV/$Å^2$ or if the III-V (001) surface could be stabilized by the same amount. |
| title | Inevitable Si surface passivation prior to III-V/Si epitaxy: A strong impact on wetting properties |
| topic | Materials Science Applied Physics Chemical Physics Computational Physics |
| url | https://arxiv.org/abs/2312.01412 |