A first-principles investigation was made of complexes between one or two H atoms and a Si self-interstitial. The atomic structure of these complexes was a distortion of the <110> split-interstitial configuration. The (H,Sii) complex had donor and acceptor levels in the band-gap; both of which were about 0.4eV above the valence band. The (2H,Sii) complex was electrically inactive; with all Si atoms bonded to 4 neighbors. The binding energy of H to the self-interstitial was about 2.4eV (with respect to free atomic H).

C.G.Van de Walle, J.Neugebauer: Physical Review B, 1995, 52[20], R14320-3