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

摘要: The stability of atomic and molecular hydrogen in the vicinity a screw dislocation silicon has been investigated using first-principles calculations. lowest energy configurations are obtained for H atoms located core, suggesting that segregation is favoured core. It found spontaneous dissociation H2 could occur Finally, variation interaction between core as function separation distance calculated. There no sizeable H2. However, case single H, an inverse law obtained, which can be explained by anisotropic stress field generated insertion lattice.