  We report first principles ab initio density functional calculations of
hydrogen dynam- ics in hydrogenated amorphous silicon. Thermal motion of the
host Si atoms drives H diffusion, as we demonstrate by direct simulation and
explain with simple models. Si-Si bond centers and Si ring centers are local
energy minima as expected. We also describe a new mechanism for break- ing Si-H
bonds to release free atomic H into the network: a fluctuation bond center
detachment (FBCD) assisted diffusion. H dynamics in a-Si:H is dominated by
structural fluctuations intrinsic to the amorphous phase not present in the
crystal.
