Ab Initio atomic simulations of antisite pair recovery in cubic silicon carbide

Abstract

The thermal stability of an antisite pair in cubic silicon carbide (3C-SiC) is studied using ab initio molecular dynamics within the framework of density functional theory. The lifetime of the antisite pair configuration is calculated for temperatures between 1800 and 2250K, and the effective activation energy for antisite pair recombination is determined to be 2.52eV. The recombination energy path and static energy barrier are also calculated using the nudged elastic band method along with the dimer method to accurately locate the transition states. The consistency of the results suggests that the antisite pair cannot be correlated with the DI photoluminescence center, as proposed previously by theoretical interpretations. An extended exchange mechanism is found for the antisite pair recombination.