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Hydrogen in Crystalline Silicon under Compression and Tension

Published online by Cambridge University Press:  25 February 2011

C.S. Nichols  and
D.R. Clarke
C.S. Nichols
Affiliation:
IBM Research Division, T. J. Watson Research Center, Yorktown Heights, NY 10598
D.R. Clarke
Affiliation:
IBM Research Division, T. J. Watson Research Center, Yorktown Heights, NY 10598
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Abstract

The behavior of hydrogen in crystalline silicon (c-Si) containing regions of compressive or tensile stress is important for understanding the solute’s interaction with dislocations, grain boundaries, and crack tips. A series of first-principles total-energy calculations probing the stable site for hydrogen as a function of its charge state, the Fermi level position, and the crystalline lattice constant has been performed. We find that the stable site for hydrogen depends critically on both pressure and on the hydrogen charge state. Furthermore, hydrogen is predicted to undergo a transition from an interstitial site to the bond-center site as a function of pressure.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 163: Symposium G – Impurities, Defects and Diffusion in Semiconductors: Bulk and Layered Structures , 1989 , 425
Copyright
Copyright © Materials Research Society 1990

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