The atomic and electronic structure of the Σ=3 (211) twin boundary in Si

The atomic and electronic structures of the Sigma =3 (211) twin boundary in Si have been calculated using a supercell method based on a semi-empirical tight-binding model. Energy-minimisation calculations have shown that the system described by the reconstructed model given by Bourret and Bacmann (1986) can exist stably in Si. For this boundary structure, no deep states or band tails have been found in the fundamental gap. Sharply localised boundary states have been found at the band edges of the conduction band.