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/$\mathring{\mathrm{A}}^{2}$.
Citation:
S. A. Kukushkin, A. V. Osipov, “A quantum-mechanical model of dilatation dipoles in topochemical synthesis of silicon carbide from silicon”, Fizika Tverdogo Tela, 59:6 (2017), 1214–1217; Phys. Solid State, 59:6 (2017), 1238–1241
\Bibitem{KukOsi17}
\by S.~A.~Kukushkin, A.~V.~Osipov
\paper A quantum-mechanical model of dilatation dipoles in topochemical synthesis of silicon carbide from silicon
\jour Fizika Tverdogo Tela
\yr 2017
\vol 59
\issue 6
\pages 1214--1217
\mathnet{http://mi.mathnet.ru/ftt9562}
\crossref{https://doi.org/10.21883/FTT.2017.06.44495.432}
\elib{https://elibrary.ru/item.asp?id=29405130}
\transl
\jour Phys. Solid State
\yr 2017
\vol 59
\issue 6
\pages 1238--1241
\crossref{https://doi.org/10.1134/S1063783417060130}
Linking options:
https://www.mathnet.ru/eng/ftt9562
https://www.mathnet.ru/eng/ftt/v59/i6/p1214
This publication is cited in the following 3 articles:
Sergey A. Kukushkin, Andrey V. Osipov, “Anomalous Properties of the Dislocation-Free Interface between Si(111) Substrate and 3C-SiC(111) Epitaxial Layer”, Materials, 14:1 (2020), 78
V. V. Antipov, S. A. Kukushkin, A. V. Osipov, V. P. Rubets, “Epitaxial growth of cadmium selenide films on silicon with a silicon carbide buffer layer”, Phys. Solid State, 60:3 (2018), 504–509
S A Kukushkin, A V Osipov, “Mechanisms of epitaxial growth of SiC films by the method of atom substitution on the surfaces (100) and (111) of Si single crystals and on surfaces of Si films grown on single crystals Al2O3”, IOP Conf. Ser.: Mater. Sci. Eng., 387 (2018), 012044