Paper Title:
Quantum-Chemical Simulation of Silicon Grain Boundaries Contaminated by Oxygen and Carbon
  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.

  Info
Periodical
Solid State Phenomena (Volumes 108-109)
Edited by
B. Pichaud, A. Claverie, D. Alquier, H. Richter and M. Kittler
Pages
235-240
DOI
10.4028/www.scientific.net/SSP.108-109.235
Citation
A. M. Saad, A. L. Pushkarchuk, A.V. Mazanik, A.K. Fedotov, S.A. Kuten, "Quantum-Chemical Simulation of Silicon Grain Boundaries Contaminated by Oxygen and Carbon", Solid State Phenomena, Vols. 108-109, pp. 235-240, 2005
Online since
December 2005
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