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


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

Gao, F.; Du, J.; Bylaska, E. J.; Posselt, M.; Weber, W. J.

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 2250 K, and the effective
activation energy for antisite pair recombination is determined to be 2.52 eV. 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.

Keywords: SiC; defects; ab-initio simulation

Permalink: https://www.hzdr.de/publications/Publ-10145
Publ.-Id: 10145