Thermally stimulated H emission and diffusion in hydrogenated amorphous silicon

Details Thermally stimulated H emission and diffusion in hydrogenated amorphous silicon Thermally stimulated H emission and diffusion in hydrogenated amorphous silicon

2006-11-14

arxiv.org/abs/cond-mat/0611375v2

Physics

Condensed Matter

Materials Science

4 pages, 5 figures, In press EPL (Jun. 2007)

Scientific paper

10.1209/0295-5075/79/36001

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.

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