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Hydrogen in Crystalline and Amorphous Silicon

Published online by Cambridge University Press:  25 February 2011

Guido L. Chiarotti,
F. Buda,
R. Car and
M. Parrinello
Guido L. Chiarotti
Affiliation:
International School for Advanced Studies, Trieste, Italy
F. Buda
Affiliation:
International School for Advanced Studies, Trieste, Italy
R. Car
Affiliation:
International School for Advanced Studies, Trieste, Italy
M. Parrinello
Affiliation:
International School for Advanced Studies, Trieste, ItalyIBM Research Division, Zurich Research Laboratory, Rüshlikon, Switzerland
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Abstract

We investigate static and dynamic properties of hydrogen in crystalline and amorphous silicon by means of ab initio molecular dynamics simulations. In the crystalline case we focus mainly on the diffusion process of an isolated positively charged hydrogen impurity at high temperature. In the amorphous case we analyze the local order and the dynamical properties corresponding to an atomic hydrogen concentration of ~ 11%, typical of a device quality material. In both crystalline and amorphous cases, our results are in good agreement with available experimental data and give unique insight into the microscopic details of hydrogen incorporation in silicon.

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