Ab initio Calculation of Impurity-Dislocation Interaction in Silicon
| Authors | T.V. Gorkavenko1 , I.V. Plyushchay1 , O.I. Plyushchay2 , V.A. Makara1 |
| Affiliations |
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 |
| Е-mail | |
| 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. |
| Annotation |
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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List of References English version of article |
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