Investigation of the interaction between hydrogen and screw dislocation in silicon by first-principles calculations

The stability of atomic and molecular hydrogen in the vicinity of a screw dislocation in silicon has been investigated using first-principles calculations. The lowest energy configurations are obtained for H atoms located in the dislocation core, suggesting that the segregation of hydrogen is favoured in the dislocation core. It is found that a spontaneous dissociation of H(2) could occur in the dislocation core. Finally, the variation of the interaction energy between hydrogen and the dislocation core as a function of the separation distance has been calculated. There is no sizeable interaction variation for H(2). However, in the case of a single H, an inverse law has been obtained, which can be explained by the anisotropic stress field generated by the insertion of H in the silicon lattice.