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Quantum-Chemical Simulation of Silicon Grain Boundaries Contaminated by Oxygen and Carbon

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Abstract:

Transformation of the “core” atomic structure and electronic states of the tilt Σ5 θ = 37° [001]/(130) grain boundary in poly-Si due to incorporation of carbon atoms into the oxygencontaining complexes is studied using MM and MO LCAO methods. Different numbers n = 1 ÷ 4 of C-atoms were introduced into the 5-fold interstitial positions in the initial O-containing complexes built-up from SiO3 and SiO4 configurations at the GB “core”. Incorporation of C-atoms into SiO3 and SiO4 complexes leads to the formation of Si-O-C-Si chains and shifting of the donorlike levels generated by SiO3 and SiO4 configurations to the bottom of the conduction band with an increase in the number of the incorporated C-atoms.

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Periodical:

Solid State Phenomena (Volumes 108-109)

Pages:

235-240

DOI:

https://doi.org/10.4028/www.scientific.net/SSP.108-109.235

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Online since:

December 2005

Authors:

Anis M. Saad, Alex L. Pushkarchuk, A.V. Mazanik, A.K. Fedotov, S.A. Kuten

Keywords:

Carbon, Grain Boundary, Oxygen, Polycrystal, Silicon

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© 2005 Trans Tech Publications Ltd. All Rights Reserved

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