Ab initio Calculation of Impurity-Dislocation Interaction in Silicon

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

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

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

Issue Volume 10, Year 2018, Number 4
Dates Received 23 April 2018; revised manuscript received 10 August 2018; published online 25 August 2018
Citation T.V. Gorkavenko, I.V. Plyushchay, O.I. Plyushchay, V.A. Makara, J. Nano- Electron. Phys. 10 No 4, 04030 (2018)
DOI https://doi.org/10.21272/jnep.10(4).04030
PACS Number(s) 71.22. + i, 71.55. – i
Keywords Electronic structure (3) , Edge dislocation, Oxygen impurity, Carbon impurity, Silicon (58) , Magnetic ordering.

Ab initio calculation of interaction of the edge dislocation with O, N, C, B and Н impurity atoms in supercell composed of 180 Si atoms are presented. The density functional theory in the general gradient approximation using the software package ABINIT has been used for numerical calculation. The interaction curves of edge dislocations with impurity atoms in silicon are obtained. The equilibrium positions of impurity atoms in the vicinity of the edge dislocation core, and the binding energy of O, N, C, B and Н impurity atoms with edge dislocation are calculated. The electronic structure changes of supercell (composed of 180 Si atoms) with dipole of two edge dislocations with O, N, C, B and Н impurities versus different positions impurities are analyzed. The possibility of a magnetic ordering on the dislocation core dangling bonds and O, N, C, B and Н impurity atoms in the vicinity of the edge dislocation core has been discussed.

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