Faceted Σ3 CSL grain boundaries in silicon were investigated by high-resolution transmission electron microscopy, electron energy-loss spectroscopy and ab initio calculation. A {112} Σ3 CSL boundary consisted of two segments which differed in atomic structure. The segment near the connected corner to {111} Σ3 CSL boundary showed symmetric structure and the other long segment, being distant region from the corner, showed asymmetric structure. In the symmetric segment a . 5-fold coordinated atom presented, which produced a deep state in the band gap. A pronounced shoulder, which could be attributed to the defect state above Fermi level, was detected only in Si-L23 energy-loss near-edge spectra acquired from the symmetric segment of the {112} Σ 3 CSL boundary near the CSL junction.

EELS and Ab Initio Study of Faceted CSL Boundary in Silicon. N.Sakaguchi, M.Miyake, S.Watanabe, H.Takahashi: Materials Transactions, 2011, 52[3], 276-9