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Silicon-Hydrogen Bonding and Hydrogen Diffusion in Amorphous Silicon

Published online by Cambridge University Press:  15 February 2011

Chris G. Van De Walle and
R. A. Street
Chris G. Van De Walle
Affiliation:
Xerox Palo Alto Research Center, 3333 Coyote Hill Road, Palo Alto, CA 94304
R. A. Street
Affiliation:
Xerox Palo Alto Research Center, 3333 Coyote Hill Road, Palo Alto, CA 94304
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Abstract

Despite its importance for technological applications, the behavior of hydrogen in amorphous silicon is not fully understood. In particular, the anomalously low activation energy (1.5 eV) for hydrogen diffusion has remained unexplained. We investigate the interaction of hydrogen with dangling bonds using first-principles pseudopotential-density-functional calculations. Our analysis shows that the diffusion activation energy should be measured from the hydrogen chemical potential, and that this level should be identified with the formation energy of Si-H bonds. A quantitative identification of the energy levels with experimental observables is then possible.

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Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 377: Symposium A – Amorphous Silicon Technology 1995 , 1995, 389
Copyright
Copyright © Materials Research Society 1995

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References

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