Ab Initio Atomic Simulations of Antisite Pair Recovery in Cubic Silicon Carbide
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.
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 909462
- Report Number(s):
- PNNL-SA-55091; APPLAB; 8208; KC0201020; TRN: US200722%%1093
- Journal Information:
- Applied Physics Letters, 90(22):Art. No. 221915, Vol. 90, Issue 22; ISSN 0003-6951
- Country of Publication:
- United States
- Language:
- English
Similar Records
Ab initio calculation of structural, lattice dynamical, and thermal properties of cubic silicon carbide
Ab initio study of palladium and silicon carbide
Related Subjects
SILICON CARBIDES
ELECTRONIC STRUCTURE
CARBON
COMPOSITE MATERIALS
MOLECULAR DYNAMICS METHOD
DENSITY FUNCTIONAL METHOD
ACTIVATION ENERGY
PHOTOLUMINESCENCE
RECOMBINATION
Ab initio calculation
Antisite defects
annealing behavior
Silicon Carbide
Environmental Molecular Sciences Laboratory