Atomic cluster expansion potential for the Si-H system
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arXiv
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| Main Authors: | , |
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| Format: | Preprint |
| Published: |
2025
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| _version_ | 1866917021695868928 |
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| author | Rosset, Louise A. M. Deringer, Volker L. |
| author_facet | Rosset, Louise A. M. Deringer, Volker L. |
| contents | The silicon-hydrogen system is of key interest for solar-cell devices, including both crystalline and amorphous modifications. Elemental amorphous Si is now well understood, but the atomic-scale effects of hydrogenating the silicon matrix remain to be fully explored. Here, we present a machine-learned interatomic potential model based on the atomic cluster expansion (ACE) framework that can describe a wide range of Si-H phases, from crystalline and amorphous bulk structures to surfaces and molecules. We perform numerical and physical validation across a range of hydrogen concentrations and compare our results to experimental findings. Our work constitutes an advancement toward the exploration of large structural models of a-Si:H at realistic device scales. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2510_15633 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Atomic cluster expansion potential for the Si-H system Rosset, Louise A. M. Deringer, Volker L. Materials Science Computational Physics The silicon-hydrogen system is of key interest for solar-cell devices, including both crystalline and amorphous modifications. Elemental amorphous Si is now well understood, but the atomic-scale effects of hydrogenating the silicon matrix remain to be fully explored. Here, we present a machine-learned interatomic potential model based on the atomic cluster expansion (ACE) framework that can describe a wide range of Si-H phases, from crystalline and amorphous bulk structures to surfaces and molecules. We perform numerical and physical validation across a range of hydrogen concentrations and compare our results to experimental findings. Our work constitutes an advancement toward the exploration of large structural models of a-Si:H at realistic device scales. |
| title | Atomic cluster expansion potential for the Si-H system |
| topic | Materials Science Computational Physics |
| url | https://arxiv.org/abs/2510.15633 |