Ab Initio Modelling of Interaction of the Edge Dislocation with Oxygen and Carbon Impurity Atoms in Silicon

Authors T.V. Gorkavenko1 , I.V. Plyushchay1 , O.I. Plyushchay2 , V.A. Makara1

1 Taras Shevchenko National University of Kyiv, 64/13, Volodymyrska Str., 01601 Kyiv, Ukraine

2 G.V.  Kurdyumov Institute for Metal Physics of the N.A.S. of Ukraine, 36, Academic Vernadsky Boulevard, 03142 Kyiv, Ukraine

Issue Volume 9, Year 2017, Number 4
Dates Received 23 February 2017; revised manuscript received 25 July 2017; published online 27 July 2017
Citation T.V. Gorkavenko, I.V. Plyushchay, O.I. Plyushchay, V.A. Makara, J. Nano- Electron. Phys. 9 No 4, 04025 (2017)
DOI 10.21272/jnep.9(4).04025
PACS Number(s) 71.22. + i, 71.55. – i
Keywords Electronic structure (3) , Edge dislocation, Oxygen impurity, Carbon impurity, silicon (58) , Magnetic ordering.
Annotation Ab initio calculation of interaction of the edge dislocation with oxygen and carbon impurity atoms in supercell composed of 180 Si atoms are presented. The density functional theory in the general gradient approximation has been used for numerical calculation. The interaction curves of edge dislocations with oxygen and carbon impurities in silicon are obtained. The equilibrium positions of impurity atoms in the vicinity of the edge dislocation nucleus, and the binding energy of oxygen and carbon impurity atoms with edge dislocation are calculated. The electronic spectra of supercell (composed of 180 Si atoms) with dipole of two edge dislocations with oxygen and carbon impurities in different positions are presented and analyzed. Results of calculations are analyzed in terms of the possible formation of the band magnetism.

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