Mechanism of molecule migration of carbon and silicon monoxides in silicon carbide crystal

The main processes occurring during the migration of molecules of carbon monoxide CO and silicon monoxide SiO gases through a layer of monocrystalline silicon carbide SiC of a cubic polytype have been described by the ab initio methods. This problem arises when a single-crystal SiC layer is grown by the method of coordinated substitution of atoms due to the chemical reaction of a crystalline silicon substrate with the CO gas. The reaction products are epitaxial SiC layer and SiO gas. It has been shown that CO and SiO molecules decompose into separate atoms in the SiC crystal. The Oxygen atoms migrate through interstices only in the [110] direction (activation energy is 2.6 eV). The Si and C atoms transit by the vacancy mechanism in the corresponding SiC sublattices with activation energies of 3.6 eV and 3.9 eV respectively (and also only in the [110] direction).