This article is cited in 4 papers

Semiconductors

Microscopic description of the mechanism of transition between the 2$H$ and 4$H$ polytypes of silicon carbide

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

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 mechanism of displacement of one close-packed SiC layer from one minimum position to another on the example of SiC polytype transition $2H\to4H$ has been studied by ab initio methods. It has been shown that the intermediate state with monoclinic symmetry $Cm$ greatly facilitates this displacement breaking it into two stages. Initially, the Si atom chiefly moves, only then–mainly the C atom. In this case, the Si–C bond is significantly tilted in comparison with the initial position, which allows the reducing of the compression of the SiC bonds in the (11$\bar2$0) plane. Two transition states of this process, which also possess the $Cm$ symmetry, have been computed. It has been found that the height of the activation barrier of the process of moving the close-packed layer of SiC from one position to another is equal to 1.8 eV. The energy profile of this movement has been calculated.

Received: 20.09.2018
Revised: 05.10.2018

DOI: 10.21883/FTT.2019.03.47230.262

 English version: Physics of the Solid State, 2019, 61:3, 288–291

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