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Atomic cluster expansion potential for the Si-H system

Louise A. M. Rosset and Volker L. Deringer*

  • Inorganic Chemistry Laboratory, Department of Chemistry, University of Oxford, Oxford OX1 3QR, United Kingdom

  • *Contact author: volker.deringer@chem.ox.ac.uk
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Phys. Rev. Materials 10, 044604 – Published 21 April, 2026

DOI: https://doi.org/10.1103/891y-wm1f

Abstract

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.

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Outline

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Phys. Rev. Materials 10, 044604– Published 21 April, 2026
  • Received 23 October 2025
  • Accepted 24 February 2026
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