Atomic cluster expansion potential for the Si-H system
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.
Fields of Study & Subjects
Thin-Film Transistor Technologies
Silicon and Solar Cell Technologies
Machine Learning in Materials Science
Publication details
- Journal / source
- Physical Review Materials
- Publisher
- American Physical Society (APS)
- Volume
- 10
- Issue
- 4
- Publication date
- 21 April 2026
- Language
- EN