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

Research output: Contribution to journalArticle

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Abstract

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.
Original languageEnglish
Pages (from-to)S2155-S2164
Number of pages10
JournalJournal of Physics: Condensed Matter
Volume17
Issue number22
DOIs
Publication statusPublished - 20 May 2005

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minorities
Protons
Hydrogen
vibration mode
interstitials
Atoms
Defects
Crystals
protons
defects
hydrogen
crystals
atoms
Si-Ge alloys

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Balsas, A ; Torres, V J B ; Coutinho, J ; Jones, R ; Hourahine, B ; Briddon, P R ; Barroso, M. / Vibrational properties of elemental hydrogen centres in Si, Ge and dilute SiGe alloys. In: Journal of Physics: Condensed Matter. 2005 ; Vol. 17, No. 22. pp. S2155-S2164.
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Vibrational properties of elemental hydrogen centres in Si, Ge and dilute SiGe alloys. / Balsas, A; Torres, V J B; Coutinho, J; Jones, R; Hourahine, B; Briddon, P R; Barroso, M.

In: Journal of Physics: Condensed Matter, Vol. 17, No. 22, 20.05.2005, p. S2155-S2164.

Research output: Contribution to journalArticle

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

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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.

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