The thermal stability of an antisite pair in 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 by previously theoretical interpretations. An extended exchange mechanism is found for the antisite pair recombination, and this may be a dominant mechanism for antisite pair recombination and diffusion of impurities in compound semiconductors.
Revised: February 16, 2011 |
Published: May 28, 2007
Citation
Gao F., J. Du, E.J. Bylaska, M. Posselt, and W.J. Weber. 2007.Ab Initio Atomic Simulations of Antisite Pair Recovery in Cubic Silicon Carbide.Applied Physics Letters 90, no. 22:Art. No. 221915.PNNL-SA-55091.doi:10.1063/1.2743751