Mechanism for hydrogen diffusion in amorphous silicon

Abstract

Tight-binding molecular-dynamics calculations reveal a mechanism for hydrogen diffusion in hydrogenated amorphous silicon. Hydrogen diffuses through the network by successively bonding with nearby silicons and breaking their $\mathrm{Si}\mathrm{—}\mathrm{Si}$ bonds. The diffusing hydrogen carries with it a newly created dangling bond. These intermediate transporting states are densely populated in the network, have lower energies than H at the center of stretched $\mathrm{Si}\mathrm{—}\mathrm{Si}$ bonds, and can play a crucial role in hydrogen diffusion.