Atomic cluster expansion potential for the Si-H system

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:math xmlns:a="http://www.w3.org/1998/Math/MathML"> <a:mi>a</a:mi> </a:math> -Si:H at realistic device scales.