The structure of the beryllium-hydrogen complex in silicon

Abstract

The total energies of the (Be, H) complex in Si have been calculated, when the H atom is moving along the three major axes with the Be atom at a substitutional site, using a self-consistent semi-empirical method. The local minimum for the H atom on the (110) plane has also been investigated. The global minimum is found when the H atom is located near the C-site. However, we find that an activation of about 0.49 eV is needed for the H atom to diffuse thermally from one C-site to the other. Our results further indicate that the H atom has a stronger affinity with the Be rather than the Si atom. A possible mechanism for the passivation of the Be atom by the H atom in crystalline Si is also discussed. © 1992.