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Temperature Induced Evolution of Bond-Centered Hydrogen (BCH) Defects in Crystalline Silicon: Dynamical, Electronic, Vibrational and Optical Signatures

Published online by Cambridge University Press:  12 July 2011

Zahraa A. Ibrahim ,
Anatoli I. Shkrebtii ,
Frederic Zimmer-De Iuliis  and
Franco Gaspari
Zahraa A. Ibrahim
Affiliation:
Faculty of Science, University of Ontario Institute of Technology, 2000 Simcoe Street North, Oshawa, ON, L1H 7K4 Canada.
Anatoli I. Shkrebtii*
Affiliation:
Faculty of Science, University of Ontario Institute of Technology, 2000 Simcoe Street North, Oshawa, ON, L1H 7K4 Canada.
Frederic Zimmer-De Iuliis
Affiliation:
Faculty of Science, University of Ontario Institute of Technology, 2000 Simcoe Street North, Oshawa, ON, L1H 7K4 Canada.
Franco Gaspari
Affiliation:
Faculty of Science, University of Ontario Institute of Technology, 2000 Simcoe Street North, Oshawa, ON, L1H 7K4 Canada.
*
*Corresponding author: e-mail: [email protected]
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Abstract

The thermal stability, evolution and structure of the bond-centered-hydrogen (BCH) defect in crystalline silicon, its temperature induced dissociation, and the new H complexes formed have been studied in the temperature range from 50 K to 650 K by first-principles molecular dynamics (MD). We demonstrate that BCH is stable at 60 K, but decays at and above 310 K in agreement with experimental results. The dissolved BCH forms new complexes: transitional interstitials, stable monohydride-like and monohydride/dihydride-like complexes. The calculated asymmetric vibrational frequency of H in the BCH complex is 2000 cm-1, very close to the experimental values. Calculated vibrational frequencies, electron charge densities, electron densities of states (DOS), and optical spectra demonstrate noticeable differences for the different geometries with the BCH, interstitial and monohydride-like complexes, especially in the vicinity of the energy gap. The BCH complex is found to induce characteristic donor states below the conduction band, and raises the Fermi level to above the donor state energies.

Keywords

electronic structurecrystallographic structureH
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1370: Symposium YY – Computational Semiconductor Materials Science , 2011 , mrss11-1370-yy05-09
Copyright
Copyright © Materials Research Society 2011

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References

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