Atomic structure of faceted σ3 CSL grain boundary in silicon: HRTEM and ab-initio calculation

Abstract

{112} Σ3 CSL grain boundary in silicon was investigated by high-resolution transmission electron microscopy (HRTEM) and ab-initio calculation. A {112} Σ3 CSL boundary consisted of two segments which differed in atomic structure. The segment near the corner and connected to {111} Σ3 CSL boundary showed symmetric structure and the other long segment, which was the distant and away from the corner, showed asymmetric structure. It was shown that the asymmetric structure is more stable than the symmetric one. In the symmetric segment a 5-fold coordinated atom presented, which elevated the structure energy of the boundary and produced a new state in the band gap. © 2008 The Japan Institute of Metals.