The probability of pairwise defects creation in 3C–SiC as calculated by X α-DV method

Abstract

The DFT X α-discrete variation method was used to calculation creation probability of single and pairwise impurities in cubic phase of silicon carbide. It was shown that stoichiometric M → Si substitution is the favorable in systems 3C–SiC:M, where M = Sc, …, Cu. Atoms B, N and O in the C-substitution site and atom B in interstitial site form internal impurities. Atom P is the best atom-compensator for B impurity atom and atom Al—for N atom.