Nanostructure Variation In Hydrogenated Voids Present Amorphous Silicon By Small Angle X-Ray Scattering: A Computational Study

Document Type

Conference Proceeding

Publication Date



Physics and Astronomy


Mathematics and Natural Sciences


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.

Publication Title

89th Annual meeting of the Southeastern Section of the APS