Effect of hydrogen on the microstructure evolution of nanocrystalline silicon

TL;DR

This study uses molecular dynamics simulations to explore how dissolved hydrogen affects the microstructure of nanocrystalline silicon, revealing hydrogen's detrimental effects on recrystallization and its accumulation at grain boundaries.

Contribution

It provides new insights into hydrogen's role in nanocrystalline silicon microstructure evolution through detailed simulation analysis.

Findings

Hydrogen incorporation impairs recrystallization.

Hydrogen accumulates at grain boundaries, increasing their area.

Silicon hydrogen complexes form at high hydrogen concentrations.

Abstract

We investigated the effect of dissolved hydrogen on the microstructure evolution of nanocrystalline silicon. Through molecular dynamics simulations we characterize the local and overall structural features of several hydrogenated samples by the quantitative calculation of their crystallinity. We prove that hydrogen incorporation is detrimental for the recrystallization and accumulates at grain boundaries, thus increasing their effective area. We further observe the formation of silicon hydrogen complexes at very high hydrogen concentration.