Abstract
The interactions between substitutional carbon atoms and Σ3 {111}, Σ9 {221}, and Σ27 {552} twin boundaries (TB) in silicon were investigated by first-principles calculations. The preferential segregation sites and segregation energy for carbon at different TBs were determined. It shows that segregation of carbon atoms at Σ3 {111} TB is energetically unfavorable while Σ9 {221} and Σ27 {552} TBs are efficient gettering centers for carbon. A linear relationship between the atomic-site specific segregation energy for carbon at TBs and the average bond length (ABL) of the atomic site is deduced.
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