The local vibrational modes arising from single interstitial H centers in Si, Si-rich SiGe, Ge-rich SiGe, and Ge crystals were modelled by an ab initio super-cell method. The stress response of the 1998 and 1794/cm bands that appear in proton-implanted Si and Ge samples was well reproduced, further confirming their assignment to bond-centered H+ defects. It was shown that H- in Ge was anti-bonded to a Ge atom, and was likely to be considerably less mobile than in Si. Although H+ was not trapped by the minority species in both Si-rich and Ge-rich alloys, it was found that H- could be stabilized by forming anti-bonded H–Si structures.

Vibrational Properties of Elemental Hydrogen Centres in Si, Ge and Dilute SiGe Alloys. A.Balsas, V.J.B.Torres, J.Coutinho, R.Jones, B.Hourahine, P.R.Briddon, M.Barroso: Journal of Physics - Condensed Matter, 2005, 17[22], S2155-64