Hydrogen interactions with intrinsic defects in silicon

The interactions between hydrogen and intrinsic defects in silicon are stud ied using ab initio molecular dynamics simulations in periodic supercells a nd Hartree-Fock in saturated clusters. The two issues discussed here are th e complexes involving one neutral self-interstitial with one to four H's an d the trapping of a single PI at various vacancy aggregates. The binding en ergies, structures, and properties of these defects are calculated. (C) 199 9 Elsevier Science B.V. All rights reserved.