TY - JOUR
T1 - Vibrational properties of elemental hydrogen centres in Si, Ge and dilute SiGe alloys
AU - Balsas, A
AU - Torres, V J B
AU - Coutinho, J
AU - Jones, R
AU - Hourahine, B
AU - Briddon, P R
AU - Barroso, M
PY - 2005/5/20
Y1 - 2005/5/20
N2 - The local vibrational modes arising from single interstitial hydrogen centres in Si, Si-rich SiGe, Ge-rich SiGe, and Ge crystals are modelled by an ab initio supercell method. The stress response of the 1998 and 1794 cm−1 bands that appear in proton-implanted Si and Ge samples is well reproduced, further confirming their assignment to bond-centred H+ defects. It is shown that H− in Ge is anti-bonded to a Ge atom, and is likely to be considerably less mobile than in Si. Although H+ is not trapped by the minority species in both Si-rich and Ge-rich alloys, we find that H− can be stabilized by forming anti-bonded H–Si structures.
AB - The local vibrational modes arising from single interstitial hydrogen centres in Si, Si-rich SiGe, Ge-rich SiGe, and Ge crystals are modelled by an ab initio supercell method. The stress response of the 1998 and 1794 cm−1 bands that appear in proton-implanted Si and Ge samples is well reproduced, further confirming their assignment to bond-centred H+ defects. It is shown that H− in Ge is anti-bonded to a Ge atom, and is likely to be considerably less mobile than in Si. Although H+ is not trapped by the minority species in both Si-rich and Ge-rich alloys, we find that H− can be stabilized by forming anti-bonded H–Si structures.
U2 - 10.1088/0953-8984/17/22/002
DO - 10.1088/0953-8984/17/22/002
M3 - Article
VL - 17
SP - S2155-S2164
JO - Journal of Physics: Condensed Matter
JF - Journal of Physics: Condensed Matter
SN - 0953-8984
IS - 22
ER -