This article is cited in 3 papers

Surface physics, thin films

A quantum-mechanical model of dilatation dipoles in topochemical synthesis of silicon carbide from silicon

S. A. Kukushkin^abc, A. V. Osipov<sup>ab

a</sup> Institute of Problems of Mechanical Engineering, Russian Academy of Sciences, St. Petersburg
^b St. Petersburg National Research University of Information Technologies, Mechanics and Optics
^c Peter the Great St. Petersburg Polytechnic University

Abstract: The interaction between a silicon vacancy and a carbon atom formed in silicon during the topochemical synthesis of silicon carbide from silicon has been calculated using the density functional theory method. It has been shown that the silicon vacancy and the carbon atom are attracted to each other, and the strongest attraction is observed in the $\langle$111$\rangle$ direction. It has been established that there a qualitative agreement between the quantum-mechanical theory and the theory based on the Green’s function method for point defects. It has been concluded that the silicon vacancy and the carbon atom form a bound state in silicon. The effective stiffness coefficient of this coupling in the $\langle$111$\rangle$ direction has been estimated to be 5 eV/$\mathring{\mathrm{A}}^{2}$.

Received: 29.11.2016

DOI: 10.21883/FTT.2017.06.44495.432

 English version: Physics of the Solid State, 2017, 59:6, 1238–1241

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