Theoretical study of helium insertion and diffusion in 3C-SiC

Insertion and diffusion of helium in cubic silicon carbide have been investigated by means of density functional theory. The method was assessed by calculating relevant properties for the perfect crystal along with point defect formation energies. Results are consistent with available theoretical and experimental data. Helium insertion energies were calculated to be lower for divacancy and silicon vacancy defects compared to the other mono-vacancies and interstitial sites considered. Migration barriers for helium were determined by using the nudged elastic band method. Calculated activation energies for migration in and around vacancies (silicon vacancy, carbon vacancy or divacancy) range from 0.6 to 1.0 eV. Activation energy for interstitial migration is calculated to be 2.5 eV. Those values are discussed and related to recent experimental activation energies for migration that range from 1.1 [P. Jung, J. Nucl. Mater. 191–194 (1992) 377] to 3.2 eV [E. Oliviero, A. van Veen, A.V. Fedorov, M.F. Beaufort, J.F. Bardot, Nucl. Instrum. Methods Phys. Res. B 186 (2002) 223; E. Oliviero, M.F. Beaufort, J.F. Bardot, A. van Veen, A.V. Fedorov, J. Appl. Phys. 93 (2003) 231], depending on the SiC samples used and on helium implantation conditions.