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