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 Pis'ma v Zh. Èksper. Teoret. Fiz., 2012, Volume 95, Issue 3, Pages 159–163 (Mi jetpl2434)

CONDENSED MATTER

Theoretical study of the diffusion of lithium in crystalline and amorphous silicon

A. S. Fedorova, Z. I. Popova, A. A. Kuzubovb, S. G. Ovchinnikova

a L. V. Kirensky Institute of Physics, Siberian Branch of the Russian Academy of Sciences
b Siberian Federal University, Krasnoyarsk

Abstract: The effect of the lattice deformation on potential barriers for the motion of a lithium atom in crystalline silicon has been studied through ab initio density functional calculations. A new universal method of calculating the diffusion coefficient of an admixture in amorphous solid media through the activation mechanism has been proposed on the basis of these data. The method is based on the calculation of the statistical distribution of potential barriers for the motion of an admixture atom between minima depending on the position of neighboring atoms. First, the amorphous structure, which is generated by annealing from the crystalline structure with vacancies, has been simulated. Then, the statistical distribution of the potential barriers in the amorphous structure for various local environments of the admixture atoms has been calculated by means of linear regression with the parameters determined for barriers in crystalline silicon subjected to different deformations. The diffusion coefficient of the admixture has been calculated from this distribution by using the Arrhenius formula. This method has been tested by the example of crystalline and amorphous silicon with admixture of lithium atoms. The method demonstrates that the diffusion of lithium in amorphous silicon is much faster than that in crystalline silicon; this relation is confirmed experimentally.

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English version:
Journal of Experimental and Theoretical Physics Letters, 2012, 95:3, 143–147

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Document Type: Article
Revised: 08.12.2011

Citation: A. S. Fedorov, Z. I. Popov, A. A. Kuzubov, S. G. Ovchinnikov, “Theoretical study of the diffusion of lithium in crystalline and amorphous silicon”, Pis'ma v Zh. Èksper. Teoret. Fiz., 95:3 (2012), 159–163; JETP Letters, 95:3 (2012), 143–147

Citation in format AMSBIB
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Citing articles on Google Scholar: Russian citations, English citations
Related articles on Google Scholar: Russian articles, English articles

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