Structure and effects of vacancies in Σ3 (112) grain boundaries in Si

• DOI: 10.1063/1.3266018
• Publication Date: 2009-12-02T23:24:19Z
• Authors: C. B. Feng; J. L. Nie; X. T. Zu; M. M. Al-Jassim; Yanfa Yan
• Keywords: Passivation; Grain boundary strengthening; Lattice (music)

Using the first-principle density-functional theory, we study structure and effects of vacancies in Σ3 (112) grain boundary with coincident-site lattice Si. We find that formation energy for a Si vacancy is significantly lower than perfect region, indicating strong segregation regions. The boundaries either cleans up deep levels or facilitates complete passivation by H atoms. Our results suggest may play important role determining physics behavior.