Ab initio study of helium behavior near stacking faults in 3C-SiC

作者：Rongshan Wang, Limin Zhang, Weilin Jiang, N. Daghbouj, Tomáš Polcar, Ahsan Ejaz, Zhiqiang Wang, Liang Chen, Tieshan Wang · 发表于：Journal of Physics D Applied Physics · 年份：2024 · DOI：10.1088/1361-6463/ad6576 · 被引用次数：6 · 研究领域：Silicon Carbide Semiconductor Technologies、Diamond and Carbon-based Materials Research、Advanced ceramic materials synthesis

Abstract First-principles calculations are used to investigate the effects of stacking faults (SFs) on helium trapping and diffusion in cubic silicon carbon (3C-SiC). Both extrinsic and intrinsic SFs in 3C-SiC create a hexagonal stacking sequence. The hexagonal structure is found to be a strong sink of a helium interstitial. Compared to perfect 3C-SiC, the energy barriers for helium migration near the SFs increase significantly, leading to predominant helium diffusion between the SFs in two dimensions. This facilitates the migration of helium towards interface traps, as confirmed by previous experimental reports on the nanocrystalline 3C-SiC containing a high density of SFs. This study also reveals that the formation of helium interstitial clusters near the SFs is not energetically favored. The findings from this study enhance our comprehension of helium behavior in faulted 3C-SiC, offering valuable insights for the design of helium-tolerant SiC materials intended for reactor applications.