Nanostructure variation in hydrogenated voids present amorphous silicon by small angle X-ray scattering: A computational study

The nanostructure variation of hydrogenated voids due to temperature and hydrogen mobility is studied using the Small-Angle X-ray Scattering (SAXS) simulation in a high-quality amorphous silicon model obtained from classical molecular dynamics simulations. Hydrogen mobility at different temperatures is examined based on first-principle density functional theory and nanostructure variation is estimated based on Guinier’s approximations in SAXS patterns, and convex hulls approximation in three-dimensional distribution of bonded and non-bonded hydrogen in silicon matrix. In this study, the nanovoids propagation due to non-bonded hydrogen is also discussed.