Paper Title:
Quantum-Chemical Simulation of Silicon Grain Boundaries Contaminated by Oxygen and Carbon
| Periodical | Solid State Phenomena (Volumes 108 - 109) |
|---|---|
| Main Theme | Gettering and Defect Engineering in Semiconductor Technology XI |
| 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 | Anis M. Saad et al., 2005, Solid State Phenomena, 108-109, 235 |
| 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 |
| Price | US$ 28,- |
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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.
