Thermally stimulated H emission and diffusion in hydrogenated amorphous silicon

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Thermally stimulated H emission and diffusion in hydrogenated amorphous silicon

We report first principles ab initio density functional calculations of hydrogen dynamics 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 breaking Si-H bonds to release f...

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ژورنال

عنوان ژورنال: Europhysics Letters (EPL)

سال: 2007

ISSN: 0295-5075,1286-4854

DOI: 10.1209/0295-5075/79/36001