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SiC materials are potential plasma facing materials in fusion reactors. Inthis study, site preference and diffusion behaviors of H in pure 3C-\b{eta} SiCand in He-implanted 3C-\b{eta} SiC are investigated, on the basis of thefirst-principles calculations. We find that the most stable sites for H in pure3C-\b{eta}SiC is the anti-bond site of C (ABc) in Si-C, while it becomes thebond-center (BC) site of Si-C bonds in the He-implanted 3C-\b{eta} SiC.Analysis on the electronic structures reveals that such change is attributed tothe reduction of hybridization of C-Si bonds induced by He. Moreover, thepresence of He strongly affect the vibrational features in the high frequencyregion, causing a blue shift of 25 cm-1 for C-H stretch mode with H at ABc siteand a red shift of 165cm-1 for that at BC site, with respect to that in thepure system. In pure 3C-\b{eta} SiC, H is diffusive with an energy cost ofabout 0.5 eV, preferring to rotate around the C atom in a Si-C tetrahedron withan energy barrier of just about 0.10 eV. In contrast, in He-implanted3C-\b{eta} SiC, the energy barriers for H migration goes up to be about 0.95eV, indicating the implanted-He blocks the diffusive H to some extent. Ourcalculations also show that the influence of He on H diffusion is effective ina short range, just covering the nearest neighbor.

Site preference and diffusion behaviors of H influenced by the implanted-He in 3C-\b{eta} SiC