Effect of hydrogenation temperature on distribution of hydrogen atoms in c-Si and a-Si: Molecular dynamic simulations

Crystalline silicon and amorphous silicon are main materials of solar cell. Under prolonged exposure to light, silicon will degrade in quality. Hydrogenation is believed can minimize this degradation by reduce the number of dangling bond. These Molecular dynamics simulations are aimed to elaborate the hydrogenation process of crystalline silicon and amorphous silicon and to elucidate effect of temperature on distribution of hydrogen atoms. Reactive Force Field is selected owing to its capability to describe forming and breaking of atomic bonds as well as charge transfer. Hydrogenation is performed at 300 K, 600 K, 900 K, and 1200 K. Hydrogenated silicon surface hinders further hydrogen atoms to be absorbed such that not all deposited Hydrogen atoms are absorbed by silicon surface. Generally, the higher hydrogenation temperature the more hydrogen atoms are absorbed. Increment of temperature from 900 K to 1200 K only enhances a few numbers of absorbed hydrogen atoms. However, it can enable hydrogen atoms to penetrate into deeper silicon substrate. It is also observed that hydrogen atoms can penetrate into amorphous silicon deeper than into crystalline silicon.