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.
@article{arxiv.2510.15633,
title = {Atomic cluster expansion potential for the Si-H system},
author = {Louise A. M. Rosset and Volker L. Deringer},
journal= {arXiv preprint arXiv:2510.15633},
year = {2025}
}