Atomic structure of faceted ∑3 CSL grain boundary in silicon: HRTEM and Ab-initio calculation

Abstract

{112} ∑3 CSL grain boundary in silicon was investigated by high-resolution transmission electron microscopy (HRTEM) and ab-initio calculation. A {112) ∑3 CSL boundary consisted of two segments which differed in atomic structure. The segment near the connected corner to {111} ∑3 CSL boundary showed symmetric structure and the other long segment, being distant region 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. © 2007 The Japan Institute of Metals.